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/vhl_nu8-cd341b89/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu8-cd341b89/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUCCACGGCAAUUUUGGAGCCGUUUAUAACAGAUUCGCUGGAAGUGCAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUCCACGGCAAUUUUGGAGCCGUUUAUAACAGAUUCGCUGGAAGUGCAGAGACUCCAACCGUCGGAU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((....)).))....(((((((.....((((((..(((...)))....((.(((......))).)))))))))))).)))._ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 41, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 55, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 53, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 52, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 36, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 35, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 34, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 33, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 32, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 31, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 25, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 24, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 23, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 22, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 21, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 20, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 19, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 83 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_nu8-cd341b89/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu8-cd341b89/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUCCACGGCAAUUUUGGAGCCGUUUAUAACAGAUUCGCUGGAAGUGCAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUCCACGGCAAUUUUGGAGCCGUUUAUAACAGAUUCGCUGGAAGUGCAGAGACUCCAACCGUCGGAU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((....)).))....(((((((.....((((((..(((...)))....((.(((......))).)))))))))))).)))._ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 41, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 55, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 53, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 52, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 36, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 35, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 34, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 33, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 32, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 31, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 25, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 24, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 23, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 22, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 21, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 20, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 19, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 83 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_nu8-cd341b89/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu8-cd341b89/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUCCACGGCAAUUUUGGAGCCGUUUAUAACAGAUUCGCUGGAAGUGCAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUCCACGGCAAUUUUGGAGCCGUUUAUAACAGAUUCGCUGGAAGUGCAGAGACUCCAACCGUCGGAU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((....)).))....(((((((.....((((((..(((...)))....((.(((......))).)))))))))))).)))._ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 41, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 55, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 53, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 52, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 36, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 35, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 34, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 33, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 32, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 31, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 25, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 24, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 23, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 22, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 21, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 20, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 19, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 83 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_nu8-cd341b89/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu8-cd341b89/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUCCACGGCAAUUUUGGAGCCGUUUAUAACAGAUUCGCUGGAAGUGCAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUCCACGGCAAUUUUGGAGCCGUUUAUAACAGAUUCGCUGGAAGUGCAGAGACUCCAACCGUCGGAU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((....)).))....(((((((.....((((((..(((...)))....((.(((......))).)))))))))))).)))._ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 41, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 55, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 53, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 52, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 36, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 35, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 34, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 33, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 32, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 31, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 25, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 24, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 23, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 22, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 21, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 20, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 19, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 83 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_nu8-cd341b89/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu8-cd341b89/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUCCACGGCAAUUUUGGAGCCGUUUAUAACAGAUUCGCUGGAAGUGCAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUCCACGGCAAUUUUGGAGCCGUUUAUAACAGAUUCGCUGGAAGUGCAGAGACUCCAACCGUCGGAU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((....)).))....(((((((.....((((((..(((...)))....((.(((......))).)))))))))))).)))._ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 41, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 55, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 53, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 52, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 36, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 35, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 34, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 33, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 32, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 31, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 25, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 24, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 23, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 22, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 21, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 20, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 19, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 83 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_nu8-cd341b89/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu8-cd341b89/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUCCACGGCAAUUUUGGAGCCGUUUAUAACAGAUUCGCUGGAAGUGCAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUCCACGGCAAUUUUGGAGCCGUUUAUAACAGAUUCGCUGGAAGUGCAGAGACUCCAACCGUCGGAU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((....)).))....(((((((.....((((((..(((...)))....((.(((......))).)))))))))))).)))._ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 41, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 55, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 53, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 52, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 36, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 35, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 34, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 33, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 32, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 31, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 25, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 24, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 23, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 22, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 21, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 20, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 19, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 83 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_nu8-cd341b89/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu8-cd341b89/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUCCACGGCAAUUUUGGAGCCGUUUAUAACAGAUUCGCUGGAAGUGCAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUCCACGGCAAUUUUGGAGCCGUUUAUAACAGAUUCGCUGGAAGUGCAGAGACUCCAACCGUCGGAU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((....)).))....(((((((.....((((((..(((...)))....((.(((......))).)))))))))))).)))._ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 41, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 55, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 53, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 52, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 36, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 35, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 34, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 33, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 32, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 31, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 25, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 24, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 23, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 22, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 21, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 20, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 19, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 83 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_nu8-cd341b89/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu8-cd341b89/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUCCACGGCAAUUUUGGAGCCGUUUAUAACAGAUUCGCUGGAAGUGCAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUCCACGGCAAUUUUGGAGCCGUUUAUAACAGAUUCGCUGGAAGUGCAGAGACUCCAACCGUCGGAU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((....)).))....(((((((.....((((((..(((...)))....((.(((......))).)))))))))))).)))._ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 41, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 55, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 53, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 52, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 36, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 35, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 34, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 33, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 32, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 31, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 25, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 24, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 23, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 22, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 21, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 20, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 19, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 83 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_nu8-cd341b89/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu8-cd341b89/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUCCACGGCAAUUUUGGAGCCGUUUAUAACAGAUUCGCUGGAAGUGCAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUCCACGGCAAUUUUGGAGCCGUUUAUAACAGAUUCGCUGGAAGUGCAGAGACUCCAACCGUCGGAU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((....)).))....(((((((.....((((((..(((...)))....((.(((......))).)))))))))))).)))._ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 41, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 55, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 53, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 52, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 36, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 35, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 34, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 33, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 32, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 31, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 25, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 24, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 23, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 22, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 21, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 20, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 19, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 83 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_nu8-cd341b89/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu8-cd341b89/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUCCACGGCAAUUUUGGAGCCGUUUAUAACAGAUUCGCUGGAAGUGCAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUCCACGGCAAUUUUGGAGCCGUUUAUAACAGAUUCGCUGGAAGUGCAGAGACUCCAACCGUCGGAU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((....)).))....(((((((.....((((((..(((...)))....((.(((......))).)))))))))))).)))._ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 41, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 55, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 53, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 52, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 36, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 35, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 34, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 33, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 32, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 31, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 25, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 24, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 23, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 22, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 21, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 20, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 19, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 83 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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: -344.555720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.555720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.555720 (E_RNA) where: Base-Base interactions energy: -13.459 where: short stacking energy: -13.459 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -344.555720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.555720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.555720 (E_RNA) where: Base-Base interactions energy: -13.459 where: short stacking energy: -13.459 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -344.555720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.555720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.555720 (E_RNA) where: Base-Base interactions energy: -13.459 where: short stacking energy: -13.459 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -344.555720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.555720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.555720 (E_RNA) where: Base-Base interactions energy: -13.459 where: short stacking energy: -13.459 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -344.555720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.555720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.555720 (E_RNA) where: Base-Base interactions energy: -13.459 where: short stacking energy: -13.459 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -344.555720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.555720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.555720 (E_RNA) where: Base-Base interactions energy: -13.459 where: short stacking energy: -13.459 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -344.555720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.555720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.555720 (E_RNA) where: Base-Base interactions energy: -13.459 where: short stacking energy: -13.459 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -344.555720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.555720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.555720 (E_RNA) where: Base-Base interactions energy: -13.459 where: short stacking energy: -13.459 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -344.555720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.555720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.555720 (E_RNA) where: Base-Base interactions energy: -13.459 where: short stacking energy: -13.459 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -344.555720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.555720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.555720 (E_RNA) where: Base-Base interactions energy: -13.459 where: short stacking energy: -13.459 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -502.662984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.662984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.662984 (E_RNA) where: Base-Base interactions energy: -233.310 where: short stacking energy: -176.456 Base-Backbone interact. energy: -0.164 local terms energy: -251.189551 where: bonds (distance) C4'-P energy: -59.927 bonds (distance) P-C4' energy: -57.986 flat angles C4'-P-C4' energy: -55.648 flat angles P-C4'-P energy: -38.222 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -427.318896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.318896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.318896 (E_RNA) where: Base-Base interactions energy: -174.519 where: short stacking energy: -172.982 Base-Backbone interact. energy: -0.003 local terms energy: -252.796533 where: bonds (distance) C4'-P energy: -60.839 bonds (distance) P-C4' energy: -55.641 flat angles C4'-P-C4' energy: -62.512 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -392.066018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.066018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.066018 (E_RNA) where: Base-Base interactions energy: -174.009 where: short stacking energy: -169.468 Base-Backbone interact. energy: -0.292 local terms energy: -217.764677 where: bonds (distance) C4'-P energy: -52.199 bonds (distance) P-C4' energy: -52.194 flat angles C4'-P-C4' energy: -46.876 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -40.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -396.235152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.235152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.435152 (E_RNA) where: Base-Base interactions energy: -174.964 where: short stacking energy: -170.846 Base-Backbone interact. energy: -0.418 local terms energy: -219.052905 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -53.570 flat angles C4'-P-C4' energy: -53.193 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -386.679682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.679682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.679682 (E_RNA) where: Base-Base interactions energy: -182.420 where: short stacking energy: -111.322 Base-Backbone interact. energy: -0.932 local terms energy: -194.327815 where: bonds (distance) C4'-P energy: -42.570 bonds (distance) P-C4' energy: -56.232 flat angles C4'-P-C4' energy: -46.226 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -13.118 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -350.388553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.388553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.388553 (E_RNA) where: Base-Base interactions energy: -20.232 where: short stacking energy: -20.232 Base-Backbone interact. energy: -0.000 local terms energy: -330.156489 where: bonds (distance) C4'-P energy: -82.352 bonds (distance) P-C4' energy: -76.927 flat angles C4'-P-C4' energy: -61.527 flat angles P-C4'-P energy: -71.278 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -351.144500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.144500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.144500 (E_RNA) where: Base-Base interactions energy: -36.163 where: short stacking energy: -36.163 Base-Backbone interact. energy: -0.000 local terms energy: -314.980940 where: bonds (distance) C4'-P energy: -73.470 bonds (distance) P-C4' energy: -69.264 flat angles C4'-P-C4' energy: -64.201 flat angles P-C4'-P energy: -69.964 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -350.439214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.439214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.439214 (E_RNA) where: Base-Base interactions energy: -36.507 where: short stacking energy: -36.507 Base-Backbone interact. energy: -0.000 local terms energy: -313.932260 where: bonds (distance) C4'-P energy: -73.345 bonds (distance) P-C4' energy: -68.543 flat angles C4'-P-C4' energy: -64.202 flat angles P-C4'-P energy: -70.211 tors. eta vs tors. theta energy: -37.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -348.984006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.984006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.984006 (E_RNA) where: Base-Base interactions energy: -35.121 where: short stacking energy: -35.121 Base-Backbone interact. energy: -0.000 local terms energy: -313.862582 where: bonds (distance) C4'-P energy: -73.754 bonds (distance) P-C4' energy: -68.025 flat angles C4'-P-C4' energy: -64.128 flat angles P-C4'-P energy: -70.275 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -349.785881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.785881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.785881 (E_RNA) where: Base-Base interactions energy: -23.121 where: short stacking energy: -23.121 Base-Backbone interact. energy: -0.000 local terms energy: -326.664538 where: bonds (distance) C4'-P energy: -81.148 bonds (distance) P-C4' energy: -76.144 flat angles C4'-P-C4' energy: -60.179 flat angles P-C4'-P energy: -71.099 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -546.199131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.199131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.799131 (E_RNA) where: Base-Base interactions energy: -279.547 where: short stacking energy: -223.432 Base-Backbone interact. energy: 1.168 local terms energy: -253.420741 where: bonds (distance) C4'-P energy: -53.484 bonds (distance) P-C4' energy: -50.812 flat angles C4'-P-C4' energy: -57.898 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -58.302 Dist. restrs. and SS energy: -14.400 (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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -495.066405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.066405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.066405 (E_RNA) where: Base-Base interactions energy: -269.716 where: short stacking energy: -156.924 Base-Backbone interact. energy: 0.308 local terms energy: -225.658622 where: bonds (distance) C4'-P energy: -52.841 bonds (distance) P-C4' energy: -47.782 flat angles C4'-P-C4' energy: -63.447 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -491.586607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.586607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.986607 (E_RNA) where: Base-Base interactions energy: -234.182 where: short stacking energy: -143.056 Base-Backbone interact. energy: -1.148 local terms energy: -225.656565 where: bonds (distance) C4'-P energy: -53.427 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -53.915 flat angles P-C4'-P energy: -37.538 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -560.721352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.721352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.921352 (E_RNA) where: Base-Base interactions energy: -296.750 where: short stacking energy: -155.037 Base-Backbone interact. energy: -1.608 local terms energy: -233.563715 where: bonds (distance) C4'-P energy: -59.274 bonds (distance) P-C4' energy: -56.366 flat angles C4'-P-C4' energy: -54.511 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -33.332 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -460.386941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.386941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.986941 (E_RNA) where: Base-Base interactions energy: -241.873 where: short stacking energy: -144.772 Base-Backbone interact. energy: -0.325 local terms energy: -203.789112 where: bonds (distance) C4'-P energy: -47.867 bonds (distance) P-C4' energy: -55.340 flat angles C4'-P-C4' energy: -47.574 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -27.347 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -333.651619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.651619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.651619 (E_RNA) where: Base-Base interactions energy: -146.026 where: short stacking energy: -102.722 Base-Backbone interact. energy: 1.265 local terms energy: -188.890601 where: bonds (distance) C4'-P energy: -54.922 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -16.067 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -311.325840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.325840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.525840 (E_RNA) where: Base-Base interactions energy: -127.447 where: short stacking energy: -93.770 Base-Backbone interact. energy: 1.475 local terms energy: -165.553002 where: bonds (distance) C4'-P energy: -37.235 bonds (distance) P-C4' energy: -49.764 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -2.475 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -492.319787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.319787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.519787 (E_RNA) where: Base-Base interactions energy: -269.256 where: short stacking energy: -104.258 Base-Backbone interact. energy: 0.166 local terms energy: -158.429857 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -49.576 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -5.711 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -263.596561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.596561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.796561 (E_RNA) where: Base-Base interactions energy: -82.245 where: short stacking energy: -75.577 Base-Backbone interact. energy: -0.865 local terms energy: -169.686890 where: bonds (distance) C4'-P energy: -43.448 bonds (distance) P-C4' energy: -52.763 flat angles C4'-P-C4' energy: -40.294 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -3.837 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -287.693032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.693032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.093032 (E_RNA) where: Base-Base interactions energy: -127.306 where: short stacking energy: -67.596 Base-Backbone interact. energy: 1.693 local terms energy: -122.480099 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -44.946 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: 10.452 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -547.475809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.475809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.275809 (E_RNA) where: Base-Base interactions energy: -273.780 where: short stacking energy: -190.833 Base-Backbone interact. energy: -0.702 local terms energy: -256.794288 where: bonds (distance) C4'-P energy: -49.459 bonds (distance) P-C4' energy: -54.134 flat angles C4'-P-C4' energy: -58.705 flat angles P-C4'-P energy: -42.448 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: -16.200 (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: 4 Temperature: 0.950000 Total energy: -562.201529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.201529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.801529 (E_RNA) where: Base-Base interactions energy: -333.784 where: short stacking energy: -169.649 Base-Backbone interact. energy: 4.331 local terms energy: -218.349280 where: bonds (distance) C4'-P energy: -54.747 bonds (distance) P-C4' energy: -53.717 flat angles C4'-P-C4' energy: -48.030 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -32.300 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -625.915872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.915872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.715872 (E_RNA) where: Base-Base interactions energy: -376.966 where: short stacking energy: -183.338 Base-Backbone interact. energy: -1.477 local terms energy: -222.272809 where: bonds (distance) C4'-P energy: -49.303 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -54.830 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -42.740 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -487.176848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.176848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.376848 (E_RNA) where: Base-Base interactions energy: -243.367 where: short stacking energy: -144.543 Base-Backbone interact. energy: -0.720 local terms energy: -214.289201 where: bonds (distance) C4'-P energy: -35.184 bonds (distance) P-C4' energy: -49.394 flat angles C4'-P-C4' energy: -55.055 flat angles P-C4'-P energy: -40.600 tors. eta vs tors. theta energy: -34.056 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -525.460192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.460192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.260192 (E_RNA) where: Base-Base interactions energy: -291.326 where: short stacking energy: -159.898 Base-Backbone interact. energy: -0.490 local terms energy: -208.443693 where: bonds (distance) C4'-P energy: -47.187 bonds (distance) P-C4' energy: -46.776 flat angles C4'-P-C4' energy: -50.214 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -317.863489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.863489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.863489 (E_RNA) where: Base-Base interactions energy: -133.475 where: short stacking energy: -111.542 Base-Backbone interact. energy: -0.182 local terms energy: -184.206637 where: bonds (distance) C4'-P energy: -56.454 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -47.306 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -5.410 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -681.015578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.015578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.815578 (E_RNA) where: Base-Base interactions energy: -398.547 where: short stacking energy: -157.495 Base-Backbone interact. energy: 0.159 local terms energy: -203.427227 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -49.943 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -44.202 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -306.522253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.522253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.522253 (E_RNA) where: Base-Base interactions energy: -132.160 where: short stacking energy: -60.366 Base-Backbone interact. energy: -1.727 local terms energy: -154.634738 where: bonds (distance) C4'-P energy: -47.894 bonds (distance) P-C4' energy: -54.430 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: 8.159 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -497.426198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.426198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.426198 (E_RNA) where: Base-Base interactions energy: -242.433 where: short stacking energy: -105.860 Base-Backbone interact. energy: -0.284 local terms energy: -164.709095 where: bonds (distance) C4'-P energy: -47.757 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -41.957 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -17.675 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -414.395494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.395494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.795494 (E_RNA) where: Base-Base interactions energy: -183.977 where: short stacking energy: -98.350 Base-Backbone interact. energy: -0.478 local terms energy: -181.340243 where: bonds (distance) C4'-P energy: -45.625 bonds (distance) P-C4' energy: -56.197 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -20.055 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -626.220170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.220170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.220170 (E_RNA) where: Base-Base interactions energy: -359.299 where: short stacking energy: -193.828 Base-Backbone interact. energy: -0.712 local terms energy: -248.209093 where: bonds (distance) C4'-P energy: -49.967 bonds (distance) P-C4' energy: -54.915 flat angles C4'-P-C4' energy: -55.911 flat angles P-C4'-P energy: -40.600 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -700.800947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.800947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.600947 (E_RNA) where: Base-Base interactions energy: -431.588 where: short stacking energy: -196.781 Base-Backbone interact. energy: -0.640 local terms energy: -234.373489 where: bonds (distance) C4'-P energy: -58.267 bonds (distance) P-C4' energy: -55.968 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: -34.200 (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: 5 Temperature: 1.000000 Total energy: -592.358765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.358765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.958765 (E_RNA) where: Base-Base interactions energy: -348.166 where: short stacking energy: -168.335 Base-Backbone interact. energy: -2.531 local terms energy: -227.261695 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -53.791 flat angles C4'-P-C4' energy: -56.626 flat angles P-C4'-P energy: -38.888 tors. eta vs tors. theta energy: -34.639 Dist. restrs. and SS energy: -14.400 (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: 5 Temperature: 1.050000 Total energy: -589.017619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.017619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.217619 (E_RNA) where: Base-Base interactions energy: -326.118 where: short stacking energy: -175.284 Base-Backbone interact. energy: -0.187 local terms energy: -233.912749 where: bonds (distance) C4'-P energy: -52.130 bonds (distance) P-C4' energy: -56.748 flat angles C4'-P-C4' energy: -50.558 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -484.945815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.945815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.945815 (E_RNA) where: Base-Base interactions energy: -251.983 where: short stacking energy: -122.526 Base-Backbone interact. energy: -0.216 local terms energy: -187.746753 where: bonds (distance) C4'-P energy: -51.164 bonds (distance) P-C4' energy: -57.441 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -17.828 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -784.005667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.005667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.805667 (E_RNA) where: Base-Base interactions energy: -478.152 where: short stacking energy: -203.484 Base-Backbone interact. energy: -1.077 local terms energy: -225.577075 where: bonds (distance) C4'-P energy: -40.342 bonds (distance) P-C4' energy: -47.911 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -56.278 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -311.594733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.594733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.794733 (E_RNA) where: Base-Base interactions energy: -120.476 where: short stacking energy: -98.748 Base-Backbone interact. energy: 0.582 local terms energy: -189.901141 where: bonds (distance) C4'-P energy: -46.371 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -33.832 tors. eta vs tors. theta energy: -7.026 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -610.719870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.719870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.319870 (E_RNA) where: Base-Base interactions energy: -291.618 where: short stacking energy: -103.085 Base-Backbone interact. energy: 0.452 local terms energy: -188.153937 where: bonds (distance) C4'-P energy: -41.571 bonds (distance) P-C4' energy: -54.904 flat angles C4'-P-C4' energy: -54.009 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -13.420 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -286.658932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.658932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.658932 (E_RNA) where: Base-Base interactions energy: -136.186 where: short stacking energy: -92.110 Base-Backbone interact. energy: -2.090 local terms energy: -139.382180 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -5.142 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -460.905046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.905046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.505046 (E_RNA) where: Base-Base interactions energy: -215.137 where: short stacking energy: -99.935 Base-Backbone interact. energy: -0.460 local terms energy: -167.907567 where: bonds (distance) C4'-P energy: -47.547 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -12.207 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -744.809129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.809129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.609129 (E_RNA) where: Base-Base interactions energy: -457.863 where: short stacking energy: -183.860 Base-Backbone interact. energy: -0.632 local terms energy: -252.114129 where: bonds (distance) C4'-P energy: -57.268 bonds (distance) P-C4' energy: -53.873 flat angles C4'-P-C4' energy: -59.342 flat angles P-C4'-P energy: -41.592 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -639.082783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.082783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.082783 (E_RNA) where: Base-Base interactions energy: -381.686 where: short stacking energy: -214.544 Base-Backbone interact. energy: -2.440 local terms energy: -236.957384 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -57.631 flat angles C4'-P-C4' energy: -51.069 flat angles P-C4'-P energy: -39.230 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -624.533133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.533133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.733133 (E_RNA) where: Base-Base interactions energy: -379.499 where: short stacking energy: -152.154 Base-Backbone interact. energy: -0.727 local terms energy: -215.506626 where: bonds (distance) C4'-P energy: -56.357 bonds (distance) P-C4' energy: -48.234 flat angles C4'-P-C4' energy: -48.045 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -600.593676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.593676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.193676 (E_RNA) where: Base-Base interactions energy: -371.940 where: short stacking energy: -164.935 Base-Backbone interact. energy: -0.850 local terms energy: -213.403294 where: bonds (distance) C4'-P energy: -53.289 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -59.790 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -33.812 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -815.851630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.851630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.651630 (E_RNA) where: Base-Base interactions energy: -495.929 where: short stacking energy: -193.873 Base-Backbone interact. energy: 1.014 local terms energy: -232.736678 where: bonds (distance) C4'-P energy: -52.836 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -52.641 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -493.702269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.702269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.902269 (E_RNA) where: Base-Base interactions energy: -228.612 where: short stacking energy: -120.441 Base-Backbone interact. energy: -0.811 local terms energy: -199.479745 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -48.421 flat angles C4'-P-C4' energy: -50.416 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -24.435 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -759.238243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.238243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.238243 (E_RNA) where: Base-Base interactions energy: -410.698 where: short stacking energy: -177.343 Base-Backbone interact. energy: 2.035 local terms energy: -215.575193 where: bonds (distance) C4'-P energy: -46.229 bonds (distance) P-C4' energy: -50.307 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -34.726 tors. eta vs tors. theta energy: -35.327 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -349.580914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.580914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.780914 (E_RNA) where: Base-Base interactions energy: -157.104 where: short stacking energy: -85.861 Base-Backbone interact. energy: 1.671 local terms energy: -156.348172 where: bonds (distance) C4'-P energy: -55.258 bonds (distance) P-C4' energy: -50.716 flat angles C4'-P-C4' energy: -42.064 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: 9.548 Dist. restrs. and SS energy: -37.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -558.709018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.709018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.509018 (E_RNA) where: Base-Base interactions energy: -303.945 where: short stacking energy: -125.250 Base-Backbone interact. energy: 3.230 local terms energy: -151.794533 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -37.858 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -7.252 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -349.774105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.774105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.774105 (E_RNA) where: Base-Base interactions energy: -162.516 where: short stacking energy: -103.116 Base-Backbone interact. energy: -1.289 local terms energy: -149.968814 where: bonds (distance) C4'-P energy: -49.591 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -4.323 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -757.356409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.356409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.156409 (E_RNA) where: Base-Base interactions energy: -480.404 where: short stacking energy: -208.335 Base-Backbone interact. energy: -1.993 local terms energy: -240.759127 where: bonds (distance) C4'-P energy: -58.234 bonds (distance) P-C4' energy: -50.930 flat angles C4'-P-C4' energy: -52.053 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -690.044963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.044963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.044963 (E_RNA) where: Base-Base interactions energy: -422.863 where: short stacking energy: -198.235 Base-Backbone interact. energy: -1.584 local terms energy: -229.597796 where: bonds (distance) C4'-P energy: -54.787 bonds (distance) P-C4' energy: -48.900 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -574.388906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.388906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.388906 (E_RNA) where: Base-Base interactions energy: -317.610 where: short stacking energy: -152.681 Base-Backbone interact. energy: -2.736 local terms energy: -236.042945 where: bonds (distance) C4'-P energy: -48.895 bonds (distance) P-C4' energy: -57.937 flat angles C4'-P-C4' energy: -51.591 flat angles P-C4'-P energy: -38.329 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -846.155152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.155152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.155152 (E_RNA) where: Base-Base interactions energy: -523.852 where: short stacking energy: -223.469 Base-Backbone interact. energy: -1.370 local terms energy: -230.933196 where: bonds (distance) C4'-P energy: -34.384 bonds (distance) P-C4' energy: -46.989 flat angles C4'-P-C4' energy: -53.670 flat angles P-C4'-P energy: -39.239 tors. eta vs tors. theta energy: -56.652 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -542.612145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.612145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.612145 (E_RNA) where: Base-Base interactions energy: -321.989 where: short stacking energy: -137.387 Base-Backbone interact. energy: -1.222 local terms energy: -201.400299 where: bonds (distance) C4'-P energy: -52.970 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -54.739 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -27.878 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -818.265372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.265372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.265372 (E_RNA) where: Base-Base interactions energy: -447.516 where: short stacking energy: -181.425 Base-Backbone interact. energy: -0.815 local terms energy: -207.935103 where: bonds (distance) C4'-P energy: -46.174 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -46.037 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -40.436 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -478.666417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.666417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.666417 (E_RNA) where: Base-Base interactions energy: -242.279 where: short stacking energy: -132.899 Base-Backbone interact. energy: -0.901 local terms energy: -172.485920 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -47.323 flat angles C4'-P-C4' energy: -52.709 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -14.634 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -569.753749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.753749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.753749 (E_RNA) where: Base-Base interactions energy: -295.801 where: short stacking energy: -124.462 Base-Backbone interact. energy: -1.954 local terms energy: -181.998774 where: bonds (distance) C4'-P energy: -42.359 bonds (distance) P-C4' energy: -48.263 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -20.011 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -372.790207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.790207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.790207 (E_RNA) where: Base-Base interactions energy: -168.454 where: short stacking energy: -87.354 Base-Backbone interact. energy: -0.382 local terms energy: -167.953531 where: bonds (distance) C4'-P energy: -49.737 bonds (distance) P-C4' energy: -51.118 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: 2.000 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -424.746102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.746102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.346102 (E_RNA) where: Base-Base interactions energy: -214.276 where: short stacking energy: -117.956 Base-Backbone interact. energy: 1.313 local terms energy: -161.382822 where: bonds (distance) C4'-P energy: -47.483 bonds (distance) P-C4' energy: -40.560 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -7.315 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -742.824939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.824939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.424939 (E_RNA) where: Base-Base interactions energy: -445.787 where: short stacking energy: -202.871 Base-Backbone interact. energy: -0.512 local terms energy: -264.125895 where: bonds (distance) C4'-P energy: -63.677 bonds (distance) P-C4' energy: -52.122 flat angles C4'-P-C4' energy: -60.888 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -703.564753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.564753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.564753 (E_RNA) where: Base-Base interactions energy: -420.996 where: short stacking energy: -182.415 Base-Backbone interact. energy: -0.588 local terms energy: -245.980311 where: bonds (distance) C4'-P energy: -49.444 bonds (distance) P-C4' energy: -58.456 flat angles C4'-P-C4' energy: -55.449 flat angles P-C4'-P energy: -41.252 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -876.958075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.958075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.558075 (E_RNA) where: Base-Base interactions energy: -528.998 where: short stacking energy: -229.503 Base-Backbone interact. energy: -2.169 local terms energy: -259.390939 where: bonds (distance) C4'-P energy: -43.251 bonds (distance) P-C4' energy: -56.693 flat angles C4'-P-C4' energy: -59.177 flat angles P-C4'-P energy: -41.026 tors. eta vs tors. theta energy: -59.243 Dist. restrs. and SS energy: -86.400 (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: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -542.023518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.023518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.223518 (E_RNA) where: Base-Base interactions energy: -292.923 where: short stacking energy: -163.340 Base-Backbone interact. energy: -2.102 local terms energy: -236.198129 where: bonds (distance) C4'-P energy: -51.021 bonds (distance) P-C4' energy: -50.393 flat angles C4'-P-C4' energy: -56.409 flat angles P-C4'-P energy: -41.081 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -911.264642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.264642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.464642 (E_RNA) where: Base-Base interactions energy: -511.814 where: short stacking energy: -202.753 Base-Backbone interact. energy: -0.819 local terms energy: -234.832051 where: bonds (distance) C4'-P energy: -49.257 bonds (distance) P-C4' energy: -42.895 flat angles C4'-P-C4' energy: -54.400 flat angles P-C4'-P energy: -39.380 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -512.949045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.949045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.549045 (E_RNA) where: Base-Base interactions energy: -306.746 where: short stacking energy: -137.988 Base-Backbone interact. energy: -2.163 local terms energy: -189.639925 where: bonds (distance) C4'-P energy: -40.422 bonds (distance) P-C4' energy: -54.104 flat angles C4'-P-C4' energy: -57.646 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -17.910 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -662.038688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.038688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.238688 (E_RNA) where: Base-Base interactions energy: -357.604 where: short stacking energy: -123.466 Base-Backbone interact. energy: -0.084 local terms energy: -185.550880 where: bonds (distance) C4'-P energy: -50.747 bonds (distance) P-C4' energy: -43.713 flat angles C4'-P-C4' energy: -51.760 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -14.865 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -468.290008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.290008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.690008 (E_RNA) where: Base-Base interactions energy: -232.457 where: short stacking energy: -126.302 Base-Backbone interact. energy: -1.516 local terms energy: -167.717270 where: bonds (distance) C4'-P energy: -47.065 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -17.240 Dist. restrs. and SS energy: -66.600 (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: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -399.428988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.428988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.828988 (E_RNA) where: Base-Base interactions energy: -175.881 where: short stacking energy: -97.986 Base-Backbone interact. energy: -1.368 local terms energy: -173.579379 where: bonds (distance) C4'-P energy: -50.693 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -36.410 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -22.279 Dist. restrs. and SS energy: -48.600 (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: 8 Temperature: 1.350000 Total energy: -475.481875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.481875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.281875 (E_RNA) where: Base-Base interactions energy: -234.211 where: short stacking energy: -85.342 Base-Backbone interact. energy: -0.243 local terms energy: -161.827886 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -37.499 flat angles C4'-P-C4' energy: -38.261 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -4.694 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -755.235221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.235221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.835221 (E_RNA) where: Base-Base interactions energy: -467.520 where: short stacking energy: -207.659 Base-Backbone interact. energy: -1.029 local terms energy: -254.286398 where: bonds (distance) C4'-P energy: -59.541 bonds (distance) P-C4' energy: -54.107 flat angles C4'-P-C4' energy: -55.726 flat angles P-C4'-P energy: -41.141 tors. eta vs tors. theta energy: -43.772 Dist. restrs. and SS energy: -32.400 (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: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -910.964074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.964074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.764074 (E_RNA) where: Base-Base interactions energy: -542.257 where: short stacking energy: -237.767 Base-Backbone interact. energy: -0.828 local terms energy: -279.678870 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -58.168 flat angles C4'-P-C4' energy: -64.310 flat angles P-C4'-P energy: -38.670 tors. eta vs tors. theta energy: -69.096 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -715.048534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.048534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.848534 (E_RNA) where: Base-Base interactions energy: -422.570 where: short stacking energy: -193.652 Base-Backbone interact. energy: -1.261 local terms energy: -257.017628 where: bonds (distance) C4'-P energy: -55.460 bonds (distance) P-C4' energy: -57.354 flat angles C4'-P-C4' energy: -62.432 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -901.164671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.164671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.364671 (E_RNA) where: Base-Base interactions energy: -505.568 where: short stacking energy: -193.360 Base-Backbone interact. energy: -0.575 local terms energy: -231.220929 where: bonds (distance) C4'-P energy: -49.461 bonds (distance) P-C4' energy: -58.056 flat angles C4'-P-C4' energy: -51.553 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -44.075 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -523.710907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.710907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.910907 (E_RNA) where: Base-Base interactions energy: -285.514 where: short stacking energy: -160.216 Base-Backbone interact. energy: -1.108 local terms energy: -226.289371 where: bonds (distance) C4'-P energy: -54.310 bonds (distance) P-C4' energy: -56.620 flat angles C4'-P-C4' energy: -51.676 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -36.294 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -729.716446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.716446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.516446 (E_RNA) where: Base-Base interactions energy: -384.085 where: short stacking energy: -159.911 Base-Backbone interact. energy: -2.396 local terms energy: -210.035173 where: bonds (distance) C4'-P energy: -52.004 bonds (distance) P-C4' energy: -39.930 flat angles C4'-P-C4' energy: -51.576 flat angles P-C4'-P energy: -39.421 tors. eta vs tors. theta energy: -27.104 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -424.877282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.877282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.277282 (E_RNA) where: Base-Base interactions energy: -233.689 where: short stacking energy: -122.850 Base-Backbone interact. energy: -2.072 local terms energy: -185.515794 where: bonds (distance) C4'-P energy: -50.761 bonds (distance) P-C4' energy: -46.739 flat angles C4'-P-C4' energy: -45.386 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -19.669 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -457.264607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.264607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.864607 (E_RNA) where: Base-Base interactions energy: -222.146 where: short stacking energy: -122.208 Base-Backbone interact. energy: -0.338 local terms energy: -184.380240 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -50.012 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -26.128 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -514.673314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.673314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.473314 (E_RNA) where: Base-Base interactions energy: -239.826 where: short stacking energy: -98.777 Base-Backbone interact. energy: -1.001 local terms energy: -203.646271 where: bonds (distance) C4'-P energy: -52.799 bonds (distance) P-C4' energy: -54.503 flat angles C4'-P-C4' energy: -47.695 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -17.854 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -470.236712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.236712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.236712 (E_RNA) where: Base-Base interactions energy: -236.146 where: short stacking energy: -95.055 Base-Backbone interact. energy: 0.897 local terms energy: -153.987519 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: 4.387 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -943.401816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.401816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.201816 (E_RNA) where: Base-Base interactions energy: -586.648 where: short stacking energy: -245.611 Base-Backbone interact. energy: 1.554 local terms energy: -270.107885 where: bonds (distance) C4'-P energy: -49.026 bonds (distance) P-C4' energy: -59.354 flat angles C4'-P-C4' energy: -53.908 flat angles P-C4'-P energy: -42.410 tors. eta vs tors. theta energy: -65.410 Dist. restrs. and SS energy: -88.200 (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: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -761.552523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.552523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.152523 (E_RNA) where: Base-Base interactions energy: -469.161 where: short stacking energy: -210.861 Base-Backbone interact. energy: -1.788 local terms energy: -249.204181 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -61.225 flat angles C4'-P-C4' energy: -54.346 flat angles P-C4'-P energy: -40.481 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -962.789237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.789237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.389237 (E_RNA) where: Base-Base interactions energy: -540.150 where: short stacking energy: -205.106 Base-Backbone interact. energy: 1.100 local terms energy: -247.339379 where: bonds (distance) C4'-P energy: -54.666 bonds (distance) P-C4' energy: -56.267 flat angles C4'-P-C4' energy: -51.557 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: -176.400 (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: 10 Temperature: 1.050000 Total energy: -695.508994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.508994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.708994 (E_RNA) where: Base-Base interactions energy: -432.351 where: short stacking energy: -205.391 Base-Backbone interact. energy: -0.866 local terms energy: -224.492095 where: bonds (distance) C4'-P energy: -49.070 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -51.924 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: -37.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -792.701251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.701251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.701251 (E_RNA) where: Base-Base interactions energy: -430.031 where: short stacking energy: -165.800 Base-Backbone interact. energy: -1.314 local terms energy: -208.356125 where: bonds (distance) C4'-P energy: -52.838 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -50.246 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -487.872982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.872982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.472982 (E_RNA) where: Base-Base interactions energy: -263.416 where: short stacking energy: -119.793 Base-Backbone interact. energy: 1.997 local terms energy: -203.054620 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -51.120 flat angles C4'-P-C4' energy: -53.701 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -18.791 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -550.404490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.404490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.404490 (E_RNA) where: Base-Base interactions energy: -281.070 where: short stacking energy: -144.224 Base-Backbone interact. energy: -0.643 local terms energy: -205.692042 where: bonds (distance) C4'-P energy: -52.439 bonds (distance) P-C4' energy: -48.192 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -25.102 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -382.786409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.786409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.986409 (E_RNA) where: Base-Base interactions energy: -185.231 where: short stacking energy: -92.645 Base-Backbone interact. energy: 2.659 local terms energy: -162.414100 where: bonds (distance) C4'-P energy: -38.587 bonds (distance) P-C4' energy: -52.272 flat angles C4'-P-C4' energy: -54.157 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -0.971 Dist. restrs. and SS energy: -37.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -524.781433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.781433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.581433 (E_RNA) where: Base-Base interactions energy: -266.007 where: short stacking energy: -93.611 Base-Backbone interact. energy: -0.638 local terms energy: -169.936865 where: bonds (distance) C4'-P energy: -44.844 bonds (distance) P-C4' energy: -49.148 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -14.826 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -442.216185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.216185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.216185 (E_RNA) where: Base-Base interactions energy: -218.759 where: short stacking energy: -103.009 Base-Backbone interact. energy: 2.062 local terms energy: -162.519144 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -49.546 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -10.293 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -961.672475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.672475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.272475 (E_RNA) where: Base-Base interactions energy: -597.489 where: short stacking energy: -233.756 Base-Backbone interact. energy: -0.442 local terms energy: -277.341892 where: bonds (distance) C4'-P energy: -55.746 bonds (distance) P-C4' energy: -60.760 flat angles C4'-P-C4' energy: -60.830 flat angles P-C4'-P energy: -39.178 tors. eta vs tors. theta energy: -60.828 Dist. restrs. and SS energy: -86.400 (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: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -988.920264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.920264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.920264 (E_RNA) where: Base-Base interactions energy: -554.331 where: short stacking energy: -205.669 Base-Backbone interact. energy: -0.342 local terms energy: -254.247498 where: bonds (distance) C4'-P energy: -59.616 bonds (distance) P-C4' energy: -53.941 flat angles C4'-P-C4' energy: -59.131 flat angles P-C4'-P energy: -35.751 tors. eta vs tors. theta energy: -45.809 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -780.638974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.638974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.038974 (E_RNA) where: Base-Base interactions energy: -500.505 where: short stacking energy: -207.023 Base-Backbone interact. energy: -0.827 local terms energy: -239.706424 where: bonds (distance) C4'-P energy: -50.619 bonds (distance) P-C4' energy: -53.160 flat angles C4'-P-C4' energy: -51.967 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -829.163626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.163626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.963626 (E_RNA) where: Base-Base interactions energy: -458.955 where: short stacking energy: -181.625 Base-Backbone interact. energy: -0.931 local terms energy: -218.077665 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -50.011 flat angles C4'-P-C4' energy: -49.399 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -44.045 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -685.182636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.182636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.782636 (E_RNA) where: Base-Base interactions energy: -419.224 where: short stacking energy: -176.647 Base-Backbone interact. energy: -0.799 local terms energy: -223.759233 where: bonds (distance) C4'-P energy: -50.062 bonds (distance) P-C4' energy: -49.155 flat angles C4'-P-C4' energy: -53.358 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -622.155583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.155583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.755583 (E_RNA) where: Base-Base interactions energy: -310.165 where: short stacking energy: -138.944 Base-Backbone interact. energy: -0.377 local terms energy: -216.213543 where: bonds (distance) C4'-P energy: -54.828 bonds (distance) P-C4' energy: -56.402 flat angles C4'-P-C4' energy: -44.398 flat angles P-C4'-P energy: -40.707 tors. eta vs tors. theta energy: -19.878 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -499.446933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.446933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.046933 (E_RNA) where: Base-Base interactions energy: -271.792 where: short stacking energy: -122.639 Base-Backbone interact. energy: -1.681 local terms energy: -193.573966 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -47.644 flat angles C4'-P-C4' energy: -47.642 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -27.166 Dist. restrs. and SS energy: -32.400 (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: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -598.096469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.096469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.696469 (E_RNA) where: Base-Base interactions energy: -305.500 where: short stacking energy: -128.947 Base-Backbone interact. energy: -1.945 local terms energy: -186.250955 where: bonds (distance) C4'-P energy: -48.154 bonds (distance) P-C4' energy: -54.546 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -20.502 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -463.215939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.215939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.615939 (E_RNA) where: Base-Base interactions energy: -241.428 where: short stacking energy: -123.421 Base-Backbone interact. energy: -1.000 local terms energy: -172.187719 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -40.506 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -21.354 Dist. restrs. and SS energy: -48.600 (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: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -410.285599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.285599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.685599 (E_RNA) where: Base-Base interactions energy: -195.405 where: short stacking energy: -87.159 Base-Backbone interact. energy: 0.059 local terms energy: -157.339225 where: bonds (distance) C4'-P energy: -54.665 bonds (distance) P-C4' energy: -48.296 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -5.945 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -999.823051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.823051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.623051 (E_RNA) where: Base-Base interactions energy: -573.235 where: short stacking energy: -220.440 Base-Backbone interact. energy: 1.131 local terms energy: -249.520038 where: bonds (distance) C4'-P energy: -51.168 bonds (distance) P-C4' energy: -49.281 flat angles C4'-P-C4' energy: -57.355 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -62.263 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -941.962165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.962165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.562165 (E_RNA) where: Base-Base interactions energy: -591.649 where: short stacking energy: -259.946 Base-Backbone interact. energy: 0.724 local terms energy: -264.637612 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -53.263 flat angles C4'-P-C4' energy: -58.637 flat angles P-C4'-P energy: -36.660 tors. eta vs tors. theta energy: -69.017 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -880.609492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.609492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.409492 (E_RNA) where: Base-Base interactions energy: -490.688 where: short stacking energy: -199.314 Base-Backbone interact. energy: -2.433 local terms energy: -236.288652 where: bonds (distance) C4'-P energy: -51.030 bonds (distance) P-C4' energy: -54.512 flat angles C4'-P-C4' energy: -59.829 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -46.515 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -750.714823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.714823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.514823 (E_RNA) where: Base-Base interactions energy: -477.942 where: short stacking energy: -199.329 Base-Backbone interact. energy: -3.757 local terms energy: -225.816406 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -50.737 flat angles C4'-P-C4' energy: -48.132 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -697.887006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.887006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.287006 (E_RNA) where: Base-Base interactions energy: -451.578 where: short stacking energy: -180.599 Base-Backbone interact. energy: -0.257 local terms energy: -206.452769 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -47.536 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -657.927527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.927527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.527527 (E_RNA) where: Base-Base interactions energy: -347.086 where: short stacking energy: -151.273 Base-Backbone interact. energy: -0.308 local terms energy: -206.134281 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -756.831139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.831139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.231139 (E_RNA) where: Base-Base interactions energy: -393.130 where: short stacking energy: -156.786 Base-Backbone interact. energy: 0.197 local terms energy: -225.297958 where: bonds (distance) C4'-P energy: -53.286 bonds (distance) P-C4' energy: -49.151 flat angles C4'-P-C4' energy: -55.059 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -497.076804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.076804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.876804 (E_RNA) where: Base-Base interactions energy: -267.584 where: short stacking energy: -113.520 Base-Backbone interact. energy: -0.138 local terms energy: -195.154953 where: bonds (distance) C4'-P energy: -45.249 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -55.121 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -25.421 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -459.805573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.805573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.005573 (E_RNA) where: Base-Base interactions energy: -245.392 where: short stacking energy: -113.296 Base-Backbone interact. energy: -0.808 local terms energy: -157.804909 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -51.993 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -15.240 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -499.350326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.350326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.150326 (E_RNA) where: Base-Base interactions energy: -274.438 where: short stacking energy: -117.556 Base-Backbone interact. energy: -3.759 local terms energy: -150.953650 where: bonds (distance) C4'-P energy: -44.377 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -4.844 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1023.284391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.284391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.884391 (E_RNA) where: Base-Base interactions energy: -588.140 where: short stacking energy: -206.330 Base-Backbone interact. energy: 0.975 local terms energy: -259.719257 where: bonds (distance) C4'-P energy: -53.097 bonds (distance) P-C4' energy: -59.351 flat angles C4'-P-C4' energy: -57.906 flat angles P-C4'-P energy: -43.354 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -911.289906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.289906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.889906 (E_RNA) where: Base-Base interactions energy: -501.935 where: short stacking energy: -193.949 Base-Backbone interact. energy: -1.193 local terms energy: -249.761385 where: bonds (distance) C4'-P energy: -54.819 bonds (distance) P-C4' energy: -48.035 flat angles C4'-P-C4' energy: -53.843 flat angles P-C4'-P energy: -38.575 tors. eta vs tors. theta energy: -54.488 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -894.567542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.567542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.367542 (E_RNA) where: Base-Base interactions energy: -562.477 where: short stacking energy: -235.573 Base-Backbone interact. energy: -1.445 local terms energy: -242.445194 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -43.547 flat angles C4'-P-C4' energy: -55.907 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -66.260 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -762.496603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.496603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.296603 (E_RNA) where: Base-Base interactions energy: -471.559 where: short stacking energy: -185.946 Base-Backbone interact. energy: -1.480 local terms energy: -246.257666 where: bonds (distance) C4'-P energy: -54.029 bonds (distance) P-C4' energy: -53.006 flat angles C4'-P-C4' energy: -53.770 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -671.558252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.558252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.558252 (E_RNA) where: Base-Base interactions energy: -415.045 where: short stacking energy: -165.475 Base-Backbone interact. energy: -0.463 local terms energy: -220.050399 where: bonds (distance) C4'-P energy: -51.533 bonds (distance) P-C4' energy: -48.647 flat angles C4'-P-C4' energy: -51.187 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -817.657798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.657798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.257798 (E_RNA) where: Base-Base interactions energy: -454.007 where: short stacking energy: -179.066 Base-Backbone interact. energy: -0.980 local terms energy: -213.270745 where: bonds (distance) C4'-P energy: -52.052 bonds (distance) P-C4' energy: -49.604 flat angles C4'-P-C4' energy: -44.549 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -41.391 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -691.646015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.646015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.646015 (E_RNA) where: Base-Base interactions energy: -384.797 where: short stacking energy: -170.290 Base-Backbone interact. energy: -0.165 local terms energy: -180.683754 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -46.913 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -30.930 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -550.094416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.094416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.494416 (E_RNA) where: Base-Base interactions energy: -329.863 where: short stacking energy: -152.169 Base-Backbone interact. energy: 0.026 local terms energy: -189.657628 where: bonds (distance) C4'-P energy: -43.511 bonds (distance) P-C4' energy: -51.312 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -24.645 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -451.167490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.167490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.367490 (E_RNA) where: Base-Base interactions energy: -228.280 where: short stacking energy: -118.847 Base-Backbone interact. energy: -1.299 local terms energy: -174.788236 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -50.366 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -20.752 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -582.805849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.805849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.805849 (E_RNA) where: Base-Base interactions energy: -306.562 where: short stacking energy: -134.113 Base-Backbone interact. energy: -1.174 local terms energy: -194.070099 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -45.070 flat angles C4'-P-C4' energy: -47.955 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -24.420 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1024.924607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.924607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.724607 (E_RNA) where: Base-Base interactions energy: -592.031 where: short stacking energy: -236.329 Base-Backbone interact. energy: -0.662 local terms energy: -254.032016 where: bonds (distance) C4'-P energy: -50.160 bonds (distance) P-C4' energy: -59.903 flat angles C4'-P-C4' energy: -50.887 flat angles P-C4'-P energy: -39.468 tors. eta vs tors. theta energy: -53.615 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -951.419050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.419050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.419050 (E_RNA) where: Base-Base interactions energy: -527.674 where: short stacking energy: -212.655 Base-Backbone interact. energy: -0.927 local terms energy: -269.818264 where: bonds (distance) C4'-P energy: -57.844 bonds (distance) P-C4' energy: -51.266 flat angles C4'-P-C4' energy: -64.196 flat angles P-C4'-P energy: -44.198 tors. eta vs tors. theta energy: -52.314 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -917.170357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.170357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.170357 (E_RNA) where: Base-Base interactions energy: -560.736 where: short stacking energy: -232.528 Base-Backbone interact. energy: -0.952 local terms energy: -265.482719 where: bonds (distance) C4'-P energy: -51.741 bonds (distance) P-C4' energy: -51.193 flat angles C4'-P-C4' energy: -55.685 flat angles P-C4'-P energy: -42.035 tors. eta vs tors. theta energy: -64.829 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -761.724179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.724179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.124179 (E_RNA) where: Base-Base interactions energy: -464.123 where: short stacking energy: -192.469 Base-Backbone interact. energy: -0.927 local terms energy: -257.073596 where: bonds (distance) C4'-P energy: -46.841 bonds (distance) P-C4' energy: -57.547 flat angles C4'-P-C4' energy: -53.414 flat angles P-C4'-P energy: -41.892 tors. eta vs tors. theta energy: -57.380 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -872.889889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.889889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.889889 (E_RNA) where: Base-Base interactions energy: -492.762 where: short stacking energy: -202.100 Base-Backbone interact. energy: -1.313 local terms energy: -234.815349 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -51.930 flat angles C4'-P-C4' energy: -56.278 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -52.256 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -655.384487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.384487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.384487 (E_RNA) where: Base-Base interactions energy: -408.931 where: short stacking energy: -170.885 Base-Backbone interact. energy: -1.090 local terms energy: -209.363862 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -50.489 flat angles C4'-P-C4' energy: -44.364 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -45.950 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -764.722140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.722140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.922140 (E_RNA) where: Base-Base interactions energy: -422.789 where: short stacking energy: -187.860 Base-Backbone interact. energy: -1.801 local terms energy: -212.332371 where: bonds (distance) C4'-P energy: -51.804 bonds (distance) P-C4' energy: -38.684 flat angles C4'-P-C4' energy: -41.506 flat angles P-C4'-P energy: -36.387 tors. eta vs tors. theta energy: -43.950 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -520.945158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.945158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.145158 (E_RNA) where: Base-Base interactions energy: -295.821 where: short stacking energy: -130.477 Base-Backbone interact. energy: -0.749 local terms energy: -186.576090 where: bonds (distance) C4'-P energy: -49.593 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -52.862 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -18.058 Dist. restrs. and SS energy: -37.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -592.895116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.895116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.695116 (E_RNA) where: Base-Base interactions energy: -330.160 where: short stacking energy: -137.759 Base-Backbone interact. energy: -0.809 local terms energy: -182.726485 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -45.919 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -23.479 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -428.153627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.153627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.753627 (E_RNA) where: Base-Base interactions energy: -210.393 where: short stacking energy: -103.106 Base-Backbone interact. energy: 2.007 local terms energy: -169.367836 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -42.701 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -13.620 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1038.978094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.978094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.978094 (E_RNA) where: Base-Base interactions energy: -598.813 where: short stacking energy: -210.710 Base-Backbone interact. energy: -1.578 local terms energy: -258.586800 where: bonds (distance) C4'-P energy: -56.473 bonds (distance) P-C4' energy: -51.090 flat angles C4'-P-C4' energy: -62.770 flat angles P-C4'-P energy: -42.183 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -927.670588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.670588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.670588 (E_RNA) where: Base-Base interactions energy: -555.925 where: short stacking energy: -243.279 Base-Backbone interact. energy: -0.597 local terms energy: -281.148069 where: bonds (distance) C4'-P energy: -54.403 bonds (distance) P-C4' energy: -51.052 flat angles C4'-P-C4' energy: -59.315 flat angles P-C4'-P energy: -45.176 tors. eta vs tors. theta energy: -71.203 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -913.219528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.219528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.219528 (E_RNA) where: Base-Base interactions energy: -505.038 where: short stacking energy: -216.882 Base-Backbone interact. energy: 3.051 local terms energy: -258.232025 where: bonds (distance) C4'-P energy: -52.843 bonds (distance) P-C4' energy: -53.234 flat angles C4'-P-C4' energy: -50.192 flat angles P-C4'-P energy: -41.064 tors. eta vs tors. theta energy: -60.899 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -927.245234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.245234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.245234 (E_RNA) where: Base-Base interactions energy: -525.941 where: short stacking energy: -221.023 Base-Backbone interact. energy: 0.503 local terms energy: -248.807355 where: bonds (distance) C4'-P energy: -55.508 bonds (distance) P-C4' energy: -53.339 flat angles C4'-P-C4' energy: -52.058 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -58.760 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -689.914818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.914818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.714818 (E_RNA) where: Base-Base interactions energy: -423.572 where: short stacking energy: -197.821 Base-Backbone interact. energy: -1.454 local terms energy: -221.689007 where: bonds (distance) C4'-P energy: -35.725 bonds (distance) P-C4' energy: -45.563 flat angles C4'-P-C4' energy: -50.198 flat angles P-C4'-P energy: -37.161 tors. eta vs tors. theta energy: -53.043 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -768.715122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.715122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.115122 (E_RNA) where: Base-Base interactions energy: -439.255 where: short stacking energy: -155.967 Base-Backbone interact. energy: -1.040 local terms energy: -189.819789 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -50.782 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -621.506132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.506132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.306132 (E_RNA) where: Base-Base interactions energy: -370.463 where: short stacking energy: -146.443 Base-Backbone interact. energy: -1.854 local terms energy: -214.989108 where: bonds (distance) C4'-P energy: -45.854 bonds (distance) P-C4' energy: -53.627 flat angles C4'-P-C4' energy: -49.502 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -35.790 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -652.453347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.453347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.053347 (E_RNA) where: Base-Base interactions energy: -380.957 where: short stacking energy: -151.986 Base-Backbone interact. energy: -0.789 local terms energy: -184.307838 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -47.478 flat angles C4'-P-C4' energy: -51.056 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -26.659 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -507.253175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.253175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.653175 (E_RNA) where: Base-Base interactions energy: -305.529 where: short stacking energy: -135.629 Base-Backbone interact. energy: 0.823 local terms energy: -162.947309 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -49.582 flat angles C4'-P-C4' energy: -37.627 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -23.555 Dist. restrs. and SS energy: -39.600 (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: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -417.171674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.171674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.771674 (E_RNA) where: Base-Base interactions energy: -181.972 where: short stacking energy: -88.765 Base-Backbone interact. energy: 1.617 local terms energy: -186.416902 where: bonds (distance) C4'-P energy: -44.994 bonds (distance) P-C4' energy: -53.913 flat angles C4'-P-C4' energy: -56.219 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -12.340 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1033.129299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.129299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.929299 (E_RNA) where: Base-Base interactions energy: -600.249 where: short stacking energy: -212.426 Base-Backbone interact. energy: 1.099 local terms energy: -255.778345 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -62.267 flat angles C4'-P-C4' energy: -59.710 flat angles P-C4'-P energy: -39.869 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -913.725234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.725234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.325234 (E_RNA) where: Base-Base interactions energy: -552.371 where: short stacking energy: -251.450 Base-Backbone interact. energy: -2.279 local terms energy: -272.675550 where: bonds (distance) C4'-P energy: -55.618 bonds (distance) P-C4' energy: -51.203 flat angles C4'-P-C4' energy: -53.931 flat angles P-C4'-P energy: -39.288 tors. eta vs tors. theta energy: -72.634 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -951.477969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.477969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.477969 (E_RNA) where: Base-Base interactions energy: -540.020 where: short stacking energy: -214.484 Base-Backbone interact. energy: -1.368 local terms energy: -248.090641 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -48.956 flat angles P-C4'-P energy: -42.409 tors. eta vs tors. theta energy: -63.692 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -900.551726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.551726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.951726 (E_RNA) where: Base-Base interactions energy: -498.497 where: short stacking energy: -190.231 Base-Backbone interact. energy: -0.845 local terms energy: -244.609269 where: bonds (distance) C4'-P energy: -42.103 bonds (distance) P-C4' energy: -55.491 flat angles C4'-P-C4' energy: -57.754 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -55.970 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -882.935278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.935278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.935278 (E_RNA) where: Base-Base interactions energy: -495.024 where: short stacking energy: -182.206 Base-Backbone interact. energy: -1.210 local terms energy: -233.700615 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -54.461 flat angles C4'-P-C4' energy: -57.276 flat angles P-C4'-P energy: -36.833 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -656.145794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.145794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.345794 (E_RNA) where: Base-Base interactions energy: -386.795 where: short stacking energy: -171.821 Base-Backbone interact. energy: 0.008 local terms energy: -213.559350 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -55.091 flat angles C4'-P-C4' energy: -52.557 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -34.770 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -669.328626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.328626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.728626 (E_RNA) where: Base-Base interactions energy: -377.513 where: short stacking energy: -157.723 Base-Backbone interact. energy: -1.173 local terms energy: -215.042920 where: bonds (distance) C4'-P energy: -44.831 bonds (distance) P-C4' energy: -51.904 flat angles C4'-P-C4' energy: -50.585 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: -75.600 (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: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -490.473995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.473995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.873995 (E_RNA) where: Base-Base interactions energy: -302.361 where: short stacking energy: -112.476 Base-Backbone interact. energy: 2.858 local terms energy: -160.371210 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -51.158 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -8.054 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -467.323742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.323742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.723742 (E_RNA) where: Base-Base interactions energy: -253.673 where: short stacking energy: -111.352 Base-Backbone interact. energy: -1.088 local terms energy: -163.962809 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -39.260 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -30.709 tors. eta vs tors. theta energy: -16.673 Dist. restrs. and SS energy: -48.600 (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: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -429.545499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.545499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.145499 (E_RNA) where: Base-Base interactions energy: -192.243 where: short stacking energy: -106.893 Base-Backbone interact. energy: -0.904 local terms energy: -185.998330 where: bonds (distance) C4'-P energy: -52.156 bonds (distance) P-C4' energy: -38.928 flat angles C4'-P-C4' energy: -47.020 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -18.669 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1039.087734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.087734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.687734 (E_RNA) where: Base-Base interactions energy: -625.165 where: short stacking energy: -235.170 Base-Backbone interact. energy: -1.763 local terms energy: -235.758961 where: bonds (distance) C4'-P energy: -54.641 bonds (distance) P-C4' energy: -34.444 flat angles C4'-P-C4' energy: -53.638 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -55.030 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1008.696160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.696160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.296160 (E_RNA) where: Base-Base interactions energy: -581.488 where: short stacking energy: -228.822 Base-Backbone interact. energy: 0.045 local terms energy: -250.854074 where: bonds (distance) C4'-P energy: -45.119 bonds (distance) P-C4' energy: -56.611 flat angles C4'-P-C4' energy: -57.369 flat angles P-C4'-P energy: -35.160 tors. eta vs tors. theta energy: -56.596 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -908.237406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.237406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.837406 (E_RNA) where: Base-Base interactions energy: -553.647 where: short stacking energy: -235.403 Base-Backbone interact. energy: -0.517 local terms energy: -267.673060 where: bonds (distance) C4'-P energy: -53.295 bonds (distance) P-C4' energy: -54.074 flat angles C4'-P-C4' energy: -48.925 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -72.058 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -875.031318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.031318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.031318 (E_RNA) where: Base-Base interactions energy: -501.593 where: short stacking energy: -198.252 Base-Backbone interact. energy: -1.963 local terms energy: -218.475977 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -56.161 flat angles C4'-P-C4' energy: -49.108 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -864.650894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.650894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.250894 (E_RNA) where: Base-Base interactions energy: -493.583 where: short stacking energy: -176.581 Base-Backbone interact. energy: 4.536 local terms energy: -217.204032 where: bonds (distance) C4'-P energy: -50.627 bonds (distance) P-C4' energy: -38.812 flat angles C4'-P-C4' energy: -48.611 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -708.185203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.185203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.585203 (E_RNA) where: Base-Base interactions energy: -417.748 where: short stacking energy: -165.840 Base-Backbone interact. energy: 0.547 local terms energy: -215.384829 where: bonds (distance) C4'-P energy: -50.899 bonds (distance) P-C4' energy: -51.553 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -658.617701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.617701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.017701 (E_RNA) where: Base-Base interactions energy: -376.749 where: short stacking energy: -156.160 Base-Backbone interact. energy: -2.453 local terms energy: -212.816113 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -49.371 flat angles C4'-P-C4' energy: -47.463 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -43.968 Dist. restrs. and SS energy: -66.600 (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: 17 Temperature: 1.250000 Total energy: -656.556916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.556916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.956916 (E_RNA) where: Base-Base interactions energy: -356.787 where: short stacking energy: -142.148 Base-Backbone interact. energy: -1.535 local terms energy: -186.635178 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -46.751 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -33.216 Dist. restrs. and SS energy: -111.600 (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: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -509.522183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.522183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.522183 (E_RNA) where: Base-Base interactions energy: -293.937 where: short stacking energy: -116.769 Base-Backbone interact. energy: -0.191 local terms energy: -179.394548 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -47.143 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -19.150 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -422.981849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.981849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.381849 (E_RNA) where: Base-Base interactions energy: -219.229 where: short stacking energy: -101.801 Base-Backbone interact. energy: -0.753 local terms energy: -154.399165 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -46.485 flat angles C4'-P-C4' energy: -41.389 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -7.293 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1042.203859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.203859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.203859 (E_RNA) where: Base-Base interactions energy: -598.458 where: short stacking energy: -217.125 Base-Backbone interact. energy: 0.413 local terms energy: -264.159548 where: bonds (distance) C4'-P energy: -53.502 bonds (distance) P-C4' energy: -58.781 flat angles C4'-P-C4' energy: -53.882 flat angles P-C4'-P energy: -42.400 tors. eta vs tors. theta energy: -55.594 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1035.642559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.642559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.042559 (E_RNA) where: Base-Base interactions energy: -586.115 where: short stacking energy: -238.681 Base-Backbone interact. energy: -1.597 local terms energy: -273.330672 where: bonds (distance) C4'-P energy: -52.927 bonds (distance) P-C4' energy: -59.221 flat angles C4'-P-C4' energy: -58.525 flat angles P-C4'-P energy: -41.717 tors. eta vs tors. theta energy: -60.940 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -919.758940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.758940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.758940 (E_RNA) where: Base-Base interactions energy: -520.168 where: short stacking energy: -188.775 Base-Backbone interact. energy: -1.764 local terms energy: -235.827707 where: bonds (distance) C4'-P energy: -52.169 bonds (distance) P-C4' energy: -52.139 flat angles C4'-P-C4' energy: -46.341 flat angles P-C4'-P energy: -42.232 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -907.073439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.073439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.873439 (E_RNA) where: Base-Base interactions energy: -562.382 where: short stacking energy: -231.437 Base-Backbone interact. energy: 0.933 local terms energy: -257.423976 where: bonds (distance) C4'-P energy: -51.131 bonds (distance) P-C4' energy: -53.272 flat angles C4'-P-C4' energy: -58.974 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -63.985 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -879.328944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.328944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.528944 (E_RNA) where: Base-Base interactions energy: -508.652 where: short stacking energy: -195.301 Base-Backbone interact. energy: 0.099 local terms energy: -215.976023 where: bonds (distance) C4'-P energy: -49.786 bonds (distance) P-C4' energy: -55.223 flat angles C4'-P-C4' energy: -39.014 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -43.239 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -698.699110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.699110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.299110 (E_RNA) where: Base-Base interactions energy: -401.943 where: short stacking energy: -157.514 Base-Backbone interact. energy: -1.851 local terms energy: -208.504442 where: bonds (distance) C4'-P energy: -54.973 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -47.544 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -736.867942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.867942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.267942 (E_RNA) where: Base-Base interactions energy: -425.554 where: short stacking energy: -153.864 Base-Backbone interact. energy: -0.359 local terms energy: -181.354417 where: bonds (distance) C4'-P energy: -49.292 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -47.022 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -21.821 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -547.287133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.287133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.687133 (E_RNA) where: Base-Base interactions energy: -301.055 where: short stacking energy: -145.550 Base-Backbone interact. energy: -0.322 local terms energy: -197.310964 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -49.795 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -23.174 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -518.799900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.799900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.399900 (E_RNA) where: Base-Base interactions energy: -265.680 where: short stacking energy: -112.821 Base-Backbone interact. energy: -1.608 local terms energy: -174.112405 where: bonds (distance) C4'-P energy: -50.942 bonds (distance) P-C4' energy: -48.301 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -8.172 Dist. restrs. and SS energy: -77.400 (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: 18 Temperature: 1.350000 Total energy: -487.468707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.468707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.668707 (E_RNA) where: Base-Base interactions energy: -284.492 where: short stacking energy: -127.366 Base-Backbone interact. energy: -0.584 local terms energy: -164.592613 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -35.586 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -21.190 Dist. restrs. and SS energy: -37.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1046.856703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.856703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.656703 (E_RNA) where: Base-Base interactions energy: -601.392 where: short stacking energy: -219.076 Base-Backbone interact. energy: -0.506 local terms energy: -266.758666 where: bonds (distance) C4'-P energy: -50.009 bonds (distance) P-C4' energy: -61.107 flat angles C4'-P-C4' energy: -57.469 flat angles P-C4'-P energy: -38.708 tors. eta vs tors. theta energy: -59.466 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1029.290365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.290365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.490365 (E_RNA) where: Base-Base interactions energy: -601.478 where: short stacking energy: -232.684 Base-Backbone interact. energy: -1.413 local terms energy: -253.600123 where: bonds (distance) C4'-P energy: -55.967 bonds (distance) P-C4' energy: -53.497 flat angles C4'-P-C4' energy: -55.952 flat angles P-C4'-P energy: -36.851 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: -172.800 (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: 19 Temperature: 1.000000 Total energy: -935.988004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.988004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.388004 (E_RNA) where: Base-Base interactions energy: -536.399 where: short stacking energy: -217.636 Base-Backbone interact. energy: -1.219 local terms energy: -250.769105 where: bonds (distance) C4'-P energy: -62.110 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -54.895 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -59.384 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -907.339508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.339508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.139508 (E_RNA) where: Base-Base interactions energy: -575.880 where: short stacking energy: -232.869 Base-Backbone interact. energy: 1.112 local terms energy: -244.371409 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -54.642 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -60.157 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -844.579758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.579758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.179758 (E_RNA) where: Base-Base interactions energy: -470.693 where: short stacking energy: -180.927 Base-Backbone interact. energy: 3.042 local terms energy: -227.529026 where: bonds (distance) C4'-P energy: -51.599 bonds (distance) P-C4' energy: -50.943 flat angles C4'-P-C4' energy: -52.965 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -788.869645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.869645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.469645 (E_RNA) where: Base-Base interactions energy: -434.265 where: short stacking energy: -173.012 Base-Backbone interact. energy: -0.949 local terms energy: -222.255017 where: bonds (distance) C4'-P energy: -55.979 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -51.942 flat angles P-C4'-P energy: -40.491 tors. eta vs tors. theta energy: -30.973 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -715.539097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.539097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.339097 (E_RNA) where: Base-Base interactions energy: -406.658 where: short stacking energy: -156.164 Base-Backbone interact. energy: -2.444 local terms energy: -209.236766 where: bonds (distance) C4'-P energy: -46.656 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -54.607 flat angles P-C4'-P energy: -33.419 tors. eta vs tors. theta energy: -34.431 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -557.413607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.413607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.613607 (E_RNA) where: Base-Base interactions energy: -292.085 where: short stacking energy: -108.577 Base-Backbone interact. energy: 0.771 local terms energy: -183.299099 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -50.877 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -12.701 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -493.742177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.742177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.142177 (E_RNA) where: Base-Base interactions energy: -252.722 where: short stacking energy: -114.893 Base-Backbone interact. energy: -1.793 local terms energy: -199.627595 where: bonds (distance) C4'-P energy: -49.268 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -22.894 Dist. restrs. and SS energy: -39.600 (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: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -496.823942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.823942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.423942 (E_RNA) where: Base-Base interactions energy: -275.901 where: short stacking energy: -105.324 Base-Backbone interact. energy: 2.390 local terms energy: -172.912934 where: bonds (distance) C4'-P energy: -49.348 bonds (distance) P-C4' energy: -50.837 flat angles C4'-P-C4' energy: -44.608 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -14.962 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1039.604379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.604379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.404379 (E_RNA) where: Base-Base interactions energy: -599.348 where: short stacking energy: -226.183 Base-Backbone interact. energy: 1.133 local terms energy: -263.189483 where: bonds (distance) C4'-P energy: -55.726 bonds (distance) P-C4' energy: -59.003 flat angles C4'-P-C4' energy: -57.395 flat angles P-C4'-P energy: -31.983 tors. eta vs tors. theta energy: -59.082 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1042.521607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.521607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.921607 (E_RNA) where: Base-Base interactions energy: -607.342 where: short stacking energy: -242.189 Base-Backbone interact. energy: -0.917 local terms energy: -259.662378 where: bonds (distance) C4'-P energy: -53.664 bonds (distance) P-C4' energy: -54.284 flat angles C4'-P-C4' energy: -54.006 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -63.049 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -934.412499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.412499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.612499 (E_RNA) where: Base-Base interactions energy: -522.724 where: short stacking energy: -190.129 Base-Backbone interact. energy: 0.809 local terms energy: -239.697487 where: bonds (distance) C4'-P energy: -57.697 bonds (distance) P-C4' energy: -59.679 flat angles C4'-P-C4' energy: -45.824 flat angles P-C4'-P energy: -30.309 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -883.222234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.222234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.422234 (E_RNA) where: Base-Base interactions energy: -542.423 where: short stacking energy: -215.846 Base-Backbone interact. energy: -2.032 local terms energy: -255.967526 where: bonds (distance) C4'-P energy: -47.760 bonds (distance) P-C4' energy: -46.496 flat angles C4'-P-C4' energy: -61.829 flat angles P-C4'-P energy: -33.672 tors. eta vs tors. theta energy: -66.211 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -844.547277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.547277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.347277 (E_RNA) where: Base-Base interactions energy: -472.364 where: short stacking energy: -187.990 Base-Backbone interact. energy: -0.537 local terms energy: -220.445803 where: bonds (distance) C4'-P energy: -48.333 bonds (distance) P-C4' energy: -53.660 flat angles C4'-P-C4' energy: -47.249 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -44.827 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -840.797500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.797500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.197500 (E_RNA) where: Base-Base interactions energy: -493.715 where: short stacking energy: -188.773 Base-Backbone interact. energy: -1.938 local terms energy: -188.544675 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -45.644 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -804.437581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.437581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.837581 (E_RNA) where: Base-Base interactions energy: -475.704 where: short stacking energy: -191.816 Base-Backbone interact. energy: -0.238 local terms energy: -216.895404 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -55.424 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -568.672786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.672786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.072786 (E_RNA) where: Base-Base interactions energy: -286.999 where: short stacking energy: -117.824 Base-Backbone interact. energy: -1.101 local terms energy: -195.972923 where: bonds (distance) C4'-P energy: -49.201 bonds (distance) P-C4' energy: -52.555 flat angles C4'-P-C4' energy: -52.550 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -18.098 Dist. restrs. and SS energy: -84.600 (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: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -560.502737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.502737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.902737 (E_RNA) where: Base-Base interactions energy: -339.970 where: short stacking energy: -148.860 Base-Backbone interact. energy: 1.885 local terms energy: -173.817957 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -40.021 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -32.190 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -479.343820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.343820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.743820 (E_RNA) where: Base-Base interactions energy: -257.767 where: short stacking energy: -130.609 Base-Backbone interact. energy: 2.201 local terms energy: -184.178044 where: bonds (distance) C4'-P energy: -35.152 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -50.968 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -29.978 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1029.248305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.248305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.248305 (E_RNA) where: Base-Base interactions energy: -602.812 where: short stacking energy: -233.578 Base-Backbone interact. energy: 1.211 local terms energy: -256.647592 where: bonds (distance) C4'-P energy: -54.417 bonds (distance) P-C4' energy: -51.886 flat angles C4'-P-C4' energy: -53.260 flat angles P-C4'-P energy: -40.683 tors. eta vs tors. theta energy: -56.402 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1019.850624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.850624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.050624 (E_RNA) where: Base-Base interactions energy: -583.727 where: short stacking energy: -226.769 Base-Backbone interact. energy: -0.494 local terms energy: -262.829384 where: bonds (distance) C4'-P energy: -50.666 bonds (distance) P-C4' energy: -56.620 flat angles C4'-P-C4' energy: -57.306 flat angles P-C4'-P energy: -40.099 tors. eta vs tors. theta energy: -58.138 Dist. restrs. and SS energy: -172.800 (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: 21 Temperature: 1.000000 Total energy: -969.463631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.463631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.863631 (E_RNA) where: Base-Base interactions energy: -557.942 where: short stacking energy: -206.589 Base-Backbone interact. energy: -0.656 local terms energy: -245.265919 where: bonds (distance) C4'-P energy: -49.723 bonds (distance) P-C4' energy: -57.991 flat angles C4'-P-C4' energy: -53.041 flat angles P-C4'-P energy: -36.515 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -882.800358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.800358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.200358 (E_RNA) where: Base-Base interactions energy: -528.164 where: short stacking energy: -233.370 Base-Backbone interact. energy: -0.966 local terms energy: -269.070055 where: bonds (distance) C4'-P energy: -52.055 bonds (distance) P-C4' energy: -56.849 flat angles C4'-P-C4' energy: -60.135 flat angles P-C4'-P energy: -39.570 tors. eta vs tors. theta energy: -60.461 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -861.468490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.468490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.868490 (E_RNA) where: Base-Base interactions energy: -481.116 where: short stacking energy: -172.615 Base-Backbone interact. energy: -0.215 local terms energy: -223.537586 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -49.096 flat angles C4'-P-C4' energy: -48.140 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -867.023863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.023863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.023863 (E_RNA) where: Base-Base interactions energy: -489.413 where: short stacking energy: -187.963 Base-Backbone interact. energy: -0.306 local terms energy: -224.305117 where: bonds (distance) C4'-P energy: -48.691 bonds (distance) P-C4' energy: -51.556 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -35.250 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -793.560339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.560339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.160339 (E_RNA) where: Base-Base interactions energy: -453.640 where: short stacking energy: -171.593 Base-Backbone interact. energy: 2.933 local terms energy: -220.453950 where: bonds (distance) C4'-P energy: -48.123 bonds (distance) P-C4' energy: -53.325 flat angles C4'-P-C4' energy: -48.000 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -628.430423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.430423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.630423 (E_RNA) where: Base-Base interactions energy: -360.990 where: short stacking energy: -154.157 Base-Backbone interact. energy: -1.336 local terms energy: -183.304520 where: bonds (distance) C4'-P energy: -46.058 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -42.951 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -562.955511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.955511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.355511 (E_RNA) where: Base-Base interactions energy: -325.222 where: short stacking energy: -145.387 Base-Backbone interact. energy: 1.023 local terms energy: -190.156543 where: bonds (distance) C4'-P energy: -33.829 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -50.557 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -27.580 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -367.942956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.942956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.542956 (E_RNA) where: Base-Base interactions energy: -165.740 where: short stacking energy: -66.351 Base-Backbone interact. energy: -3.372 local terms energy: -157.431019 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -45.674 flat angles C4'-P-C4' energy: -44.923 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: 1.401 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1026.442309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.442309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.442309 (E_RNA) where: Base-Base interactions energy: -586.049 where: short stacking energy: -238.001 Base-Backbone interact. energy: -0.862 local terms energy: -268.531133 where: bonds (distance) C4'-P energy: -53.228 bonds (distance) P-C4' energy: -50.978 flat angles C4'-P-C4' energy: -57.347 flat angles P-C4'-P energy: -44.342 tors. eta vs tors. theta energy: -62.636 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1019.525446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.525446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.325446 (E_RNA) where: Base-Base interactions energy: -581.904 where: short stacking energy: -229.693 Base-Backbone interact. energy: 0.561 local terms energy: -259.982716 where: bonds (distance) C4'-P energy: -47.985 bonds (distance) P-C4' energy: -56.101 flat angles C4'-P-C4' energy: -57.554 flat angles P-C4'-P energy: -42.590 tors. eta vs tors. theta energy: -55.753 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -976.965355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.965355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.565355 (E_RNA) where: Base-Base interactions energy: -579.123 where: short stacking energy: -228.116 Base-Backbone interact. energy: 3.380 local terms energy: -242.822266 where: bonds (distance) C4'-P energy: -49.553 bonds (distance) P-C4' energy: -50.205 flat angles C4'-P-C4' energy: -50.174 flat angles P-C4'-P energy: -39.988 tors. eta vs tors. theta energy: -52.902 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -890.605722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.605722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.405722 (E_RNA) where: Base-Base interactions energy: -545.789 where: short stacking energy: -243.333 Base-Backbone interact. energy: -0.861 local terms energy: -255.756436 where: bonds (distance) C4'-P energy: -39.954 bonds (distance) P-C4' energy: -52.783 flat angles C4'-P-C4' energy: -61.188 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -66.151 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -912.674343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.674343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.674343 (E_RNA) where: Base-Base interactions energy: -535.400 where: short stacking energy: -194.556 Base-Backbone interact. energy: -1.382 local terms energy: -213.892014 where: bonds (distance) C4'-P energy: -42.119 bonds (distance) P-C4' energy: -49.791 flat angles C4'-P-C4' energy: -53.125 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -833.234925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.234925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.034925 (E_RNA) where: Base-Base interactions energy: -457.565 where: short stacking energy: -167.275 Base-Backbone interact. energy: 3.447 local terms energy: -218.916519 where: bonds (distance) C4'-P energy: -48.906 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -44.449 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -42.579 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -822.058406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.058406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.858406 (E_RNA) where: Base-Base interactions energy: -469.259 where: short stacking energy: -180.533 Base-Backbone interact. energy: 1.376 local terms energy: -220.975208 where: bonds (distance) C4'-P energy: -47.085 bonds (distance) P-C4' energy: -51.157 flat angles C4'-P-C4' energy: -53.200 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -677.015434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.015434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.615434 (E_RNA) where: Base-Base interactions energy: -387.827 where: short stacking energy: -176.254 Base-Backbone interact. energy: -0.514 local terms energy: -202.274922 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -37.818 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -43.555 Dist. restrs. and SS energy: -86.400 (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: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -553.292698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.292698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.692698 (E_RNA) where: Base-Base interactions energy: -324.057 where: short stacking energy: -149.593 Base-Backbone interact. energy: 0.276 local terms energy: -180.911829 where: bonds (distance) C4'-P energy: -34.519 bonds (distance) P-C4' energy: -52.130 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -31.804 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -329.928882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.928882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.728882 (E_RNA) where: Base-Base interactions energy: -147.234 where: short stacking energy: -74.810 Base-Backbone interact. energy: 1.684 local terms energy: -150.178448 where: bonds (distance) C4'-P energy: -50.569 bonds (distance) P-C4' energy: -56.396 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: 4.957 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1030.936633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.936633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.736633 (E_RNA) where: Base-Base interactions energy: -592.514 where: short stacking energy: -256.277 Base-Backbone interact. energy: -0.247 local terms energy: -268.974894 where: bonds (distance) C4'-P energy: -55.813 bonds (distance) P-C4' energy: -58.568 flat angles C4'-P-C4' energy: -59.986 flat angles P-C4'-P energy: -34.727 tors. eta vs tors. theta energy: -59.881 Dist. restrs. and SS energy: -169.200 (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: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1008.407239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.407239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.407239 (E_RNA) where: Base-Base interactions energy: -581.533 where: short stacking energy: -236.099 Base-Backbone interact. energy: -2.211 local terms energy: -244.662725 where: bonds (distance) C4'-P energy: -50.779 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -55.962 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -55.488 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -977.206016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.206016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.606016 (E_RNA) where: Base-Base interactions energy: -560.734 where: short stacking energy: -210.563 Base-Backbone interact. energy: -0.855 local terms energy: -250.016839 where: bonds (distance) C4'-P energy: -47.520 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -56.957 flat angles P-C4'-P energy: -39.191 tors. eta vs tors. theta energy: -57.742 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -925.334410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.334410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.534410 (E_RNA) where: Base-Base interactions energy: -537.540 where: short stacking energy: -214.585 Base-Backbone interact. energy: 2.190 local terms energy: -235.184575 where: bonds (distance) C4'-P energy: -52.733 bonds (distance) P-C4' energy: -53.139 flat angles C4'-P-C4' energy: -53.587 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -884.525461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.525461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.525461 (E_RNA) where: Base-Base interactions energy: -543.340 where: short stacking energy: -224.878 Base-Backbone interact. energy: 0.936 local terms energy: -252.121231 where: bonds (distance) C4'-P energy: -44.202 bonds (distance) P-C4' energy: -54.731 flat angles C4'-P-C4' energy: -56.194 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -62.643 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -851.312457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.312457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.112457 (E_RNA) where: Base-Base interactions energy: -477.903 where: short stacking energy: -192.279 Base-Backbone interact. energy: -1.146 local terms energy: -239.063516 where: bonds (distance) C4'-P energy: -47.573 bonds (distance) P-C4' energy: -50.257 flat angles C4'-P-C4' energy: -53.800 flat angles P-C4'-P energy: -43.147 tors. eta vs tors. theta energy: -44.287 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -788.555585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.555585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.755585 (E_RNA) where: Base-Base interactions energy: -415.613 where: short stacking energy: -154.353 Base-Backbone interact. energy: -0.746 local terms energy: -217.396715 where: bonds (distance) C4'-P energy: -50.098 bonds (distance) P-C4' energy: -56.597 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -41.431 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -624.011465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.011465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.211465 (E_RNA) where: Base-Base interactions energy: -361.171 where: short stacking energy: -163.822 Base-Backbone interact. energy: -0.390 local terms energy: -179.650509 where: bonds (distance) C4'-P energy: -34.830 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -50.930 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -540.983556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.983556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.583556 (E_RNA) where: Base-Base interactions energy: -304.766 where: short stacking energy: -144.405 Base-Backbone interact. energy: 1.010 local terms energy: -186.827537 where: bonds (distance) C4'-P energy: -40.265 bonds (distance) P-C4' energy: -50.499 flat angles C4'-P-C4' energy: -36.537 flat angles P-C4'-P energy: -37.646 tors. eta vs tors. theta energy: -21.881 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -411.201085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.201085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.401085 (E_RNA) where: Base-Base interactions energy: -194.956 where: short stacking energy: -97.593 Base-Backbone interact. energy: 1.456 local terms energy: -161.900954 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -53.820 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -6.073 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1017.711363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.711363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.111363 (E_RNA) where: Base-Base interactions energy: -589.419 where: short stacking energy: -250.780 Base-Backbone interact. energy: -0.812 local terms energy: -252.880807 where: bonds (distance) C4'-P energy: -47.615 bonds (distance) P-C4' energy: -47.994 flat angles C4'-P-C4' energy: -59.180 flat angles P-C4'-P energy: -39.670 tors. eta vs tors. theta energy: -58.420 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1012.943821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.943821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.743821 (E_RNA) where: Base-Base interactions energy: -583.053 where: short stacking energy: -208.612 Base-Backbone interact. energy: -1.991 local terms energy: -249.699070 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -58.096 flat angles C4'-P-C4' energy: -59.158 flat angles P-C4'-P energy: -39.433 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1002.211199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.211199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.211199 (E_RNA) where: Base-Base interactions energy: -591.862 where: short stacking energy: -221.227 Base-Backbone interact. energy: -1.742 local terms energy: -237.607261 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -53.120 flat angles C4'-P-C4' energy: -57.835 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -53.685 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -924.335969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.335969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.735969 (E_RNA) where: Base-Base interactions energy: -539.389 where: short stacking energy: -201.440 Base-Backbone interact. energy: 0.942 local terms energy: -229.288621 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -55.179 flat angles C4'-P-C4' energy: -46.340 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -907.722023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.722023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.922023 (E_RNA) where: Base-Base interactions energy: -531.296 where: short stacking energy: -206.830 Base-Backbone interact. energy: -2.311 local terms energy: -237.315097 where: bonds (distance) C4'-P energy: -48.257 bonds (distance) P-C4' energy: -54.883 flat angles C4'-P-C4' energy: -56.772 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -828.371206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.371206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.971206 (E_RNA) where: Base-Base interactions energy: -499.525 where: short stacking energy: -195.292 Base-Backbone interact. energy: 1.841 local terms energy: -235.287021 where: bonds (distance) C4'-P energy: -48.643 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -54.144 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -53.055 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -820.153331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.153331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.353331 (E_RNA) where: Base-Base interactions energy: -447.614 where: short stacking energy: -179.920 Base-Backbone interact. energy: -2.017 local terms energy: -215.722087 where: bonds (distance) C4'-P energy: -52.561 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -49.611 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -637.154651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.154651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.154651 (E_RNA) where: Base-Base interactions energy: -359.983 where: short stacking energy: -130.755 Base-Backbone interact. energy: -1.873 local terms energy: -185.298904 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -23.979 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -552.903382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.903382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.503382 (E_RNA) where: Base-Base interactions energy: -325.630 where: short stacking energy: -158.151 Base-Backbone interact. energy: -0.544 local terms energy: -176.329554 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -32.947 tors. eta vs tors. theta energy: -32.492 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -436.452784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.452784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.452784 (E_RNA) where: Base-Base interactions energy: -206.052 where: short stacking energy: -80.948 Base-Backbone interact. energy: 1.144 local terms energy: -168.544481 where: bonds (distance) C4'-P energy: -47.896 bonds (distance) P-C4' energy: -52.244 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -5.731 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1038.636957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.636957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.836957 (E_RNA) where: Base-Base interactions energy: -600.347 where: short stacking energy: -242.278 Base-Backbone interact. energy: -1.133 local terms energy: -264.356185 where: bonds (distance) C4'-P energy: -50.791 bonds (distance) P-C4' energy: -52.852 flat angles C4'-P-C4' energy: -62.008 flat angles P-C4'-P energy: -36.363 tors. eta vs tors. theta energy: -62.342 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1044.354421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.354421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.154421 (E_RNA) where: Base-Base interactions energy: -594.523 where: short stacking energy: -235.571 Base-Backbone interact. energy: -0.646 local terms energy: -270.985399 where: bonds (distance) C4'-P energy: -52.246 bonds (distance) P-C4' energy: -55.173 flat angles C4'-P-C4' energy: -58.921 flat angles P-C4'-P energy: -42.878 tors. eta vs tors. theta energy: -61.767 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -991.095042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.095042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.295042 (E_RNA) where: Base-Base interactions energy: -562.481 where: short stacking energy: -213.062 Base-Backbone interact. energy: -2.078 local terms energy: -253.735531 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -53.490 flat angles C4'-P-C4' energy: -65.022 flat angles P-C4'-P energy: -41.237 tors. eta vs tors. theta energy: -56.440 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -944.992615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.992615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.992615 (E_RNA) where: Base-Base interactions energy: -561.295 where: short stacking energy: -224.177 Base-Backbone interact. energy: -1.462 local terms energy: -238.236319 where: bonds (distance) C4'-P energy: -47.296 bonds (distance) P-C4' energy: -47.617 flat angles C4'-P-C4' energy: -55.195 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -59.488 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -914.766539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.766539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.566539 (E_RNA) where: Base-Base interactions energy: -530.926 where: short stacking energy: -197.963 Base-Backbone interact. energy: 0.232 local terms energy: -223.871773 where: bonds (distance) C4'-P energy: -48.366 bonds (distance) P-C4' energy: -52.848 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -837.435199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.435199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.435199 (E_RNA) where: Base-Base interactions energy: -457.509 where: short stacking energy: -171.574 Base-Backbone interact. energy: -0.026 local terms energy: -226.900356 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -53.754 flat angles P-C4'-P energy: -36.741 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -793.085256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.085256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.685256 (E_RNA) where: Base-Base interactions energy: -472.596 where: short stacking energy: -185.735 Base-Backbone interact. energy: 0.564 local terms energy: -234.653637 where: bonds (distance) C4'-P energy: -52.896 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -50.915 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -636.348998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.348998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.548998 (E_RNA) where: Base-Base interactions energy: -361.778 where: short stacking energy: -157.821 Base-Backbone interact. energy: -0.585 local terms energy: -182.186268 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -44.647 flat angles C4'-P-C4' energy: -40.729 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -559.370044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.370044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.970044 (E_RNA) where: Base-Base interactions energy: -323.765 where: short stacking energy: -154.053 Base-Backbone interact. energy: 3.920 local terms energy: -189.124204 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -44.543 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -41.064 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -459.303553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.303553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.303553 (E_RNA) where: Base-Base interactions energy: -220.706 where: short stacking energy: -105.538 Base-Backbone interact. energy: 2.332 local terms energy: -168.929199 where: bonds (distance) C4'-P energy: -51.014 bonds (distance) P-C4' energy: -51.753 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -14.777 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1065.946728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.946728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.746728 (E_RNA) where: Base-Base interactions energy: -618.515 where: short stacking energy: -231.587 Base-Backbone interact. energy: -0.577 local terms energy: -268.654904 where: bonds (distance) C4'-P energy: -53.869 bonds (distance) P-C4' energy: -59.105 flat angles C4'-P-C4' energy: -56.520 flat angles P-C4'-P energy: -41.675 tors. eta vs tors. theta energy: -57.485 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1036.379503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.379503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.579503 (E_RNA) where: Base-Base interactions energy: -612.721 where: short stacking energy: -233.184 Base-Backbone interact. energy: -0.843 local terms energy: -250.015741 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -49.054 flat angles C4'-P-C4' energy: -59.606 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -60.044 Dist. restrs. and SS energy: -172.800 (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: 26 Temperature: 1.000000 Total energy: -1011.769527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.769527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.169527 (E_RNA) where: Base-Base interactions energy: -597.127 where: short stacking energy: -221.491 Base-Backbone interact. energy: -1.463 local terms energy: -247.579973 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -52.095 flat angles C4'-P-C4' energy: -59.121 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -63.894 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -929.585490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.585490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.385490 (E_RNA) where: Base-Base interactions energy: -543.057 where: short stacking energy: -220.745 Base-Backbone interact. energy: -1.293 local terms energy: -234.035882 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -59.701 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -934.676855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.676855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.476855 (E_RNA) where: Base-Base interactions energy: -531.620 where: short stacking energy: -210.132 Base-Backbone interact. energy: 0.234 local terms energy: -243.090567 where: bonds (distance) C4'-P energy: -48.295 bonds (distance) P-C4' energy: -54.772 flat angles C4'-P-C4' energy: -52.047 flat angles P-C4'-P energy: -38.844 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -867.918919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.918919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.718919 (E_RNA) where: Base-Base interactions energy: -495.878 where: short stacking energy: -188.172 Base-Backbone interact. energy: 2.076 local terms energy: -222.917451 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -54.295 flat angles C4'-P-C4' energy: -53.499 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -43.947 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -808.918616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.918616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.318616 (E_RNA) where: Base-Base interactions energy: -493.932 where: short stacking energy: -212.889 Base-Backbone interact. energy: -1.128 local terms energy: -229.258623 where: bonds (distance) C4'-P energy: -44.273 bonds (distance) P-C4' energy: -51.704 flat angles C4'-P-C4' energy: -40.515 flat angles P-C4'-P energy: -37.258 tors. eta vs tors. theta energy: -55.508 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -682.662235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.662235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.862235 (E_RNA) where: Base-Base interactions energy: -394.317 where: short stacking energy: -174.912 Base-Backbone interact. energy: -0.866 local terms energy: -195.680087 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -537.480894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.480894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.480894 (E_RNA) where: Base-Base interactions energy: -313.661 where: short stacking energy: -135.241 Base-Backbone interact. energy: 0.717 local terms energy: -179.536913 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -38.396 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -25.258 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -481.141128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.141128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.341128 (E_RNA) where: Base-Base interactions energy: -211.740 where: short stacking energy: -87.416 Base-Backbone interact. energy: 0.527 local terms energy: -196.127898 where: bonds (distance) C4'-P energy: -52.370 bonds (distance) P-C4' energy: -53.803 flat angles C4'-P-C4' energy: -55.593 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -0.704 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1069.165519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.165519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.965519 (E_RNA) where: Base-Base interactions energy: -640.027 where: short stacking energy: -241.441 Base-Backbone interact. energy: -0.445 local terms energy: -250.493448 where: bonds (distance) C4'-P energy: -53.332 bonds (distance) P-C4' energy: -57.086 flat angles C4'-P-C4' energy: -55.256 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -55.625 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1031.532705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.532705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.532705 (E_RNA) where: Base-Base interactions energy: -606.053 where: short stacking energy: -242.052 Base-Backbone interact. energy: -0.315 local terms energy: -254.165310 where: bonds (distance) C4'-P energy: -55.221 bonds (distance) P-C4' energy: -51.792 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -44.739 tors. eta vs tors. theta energy: -56.892 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1022.810013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.810013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.410013 (E_RNA) where: Base-Base interactions energy: -619.799 where: short stacking energy: -214.609 Base-Backbone interact. energy: 0.607 local terms energy: -227.218153 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -46.462 flat angles C4'-P-C4' energy: -53.726 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -55.175 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -976.422025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.422025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.822025 (E_RNA) where: Base-Base interactions energy: -571.664 where: short stacking energy: -218.390 Base-Backbone interact. energy: -1.493 local terms energy: -246.665390 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -56.489 flat angles C4'-P-C4' energy: -58.424 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -58.134 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -917.916889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.916889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.316889 (E_RNA) where: Base-Base interactions energy: -542.945 where: short stacking energy: -229.630 Base-Backbone interact. energy: -0.532 local terms energy: -217.839093 where: bonds (distance) C4'-P energy: -45.640 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -54.833 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -820.543868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.543868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.943868 (E_RNA) where: Base-Base interactions energy: -496.664 where: short stacking energy: -188.628 Base-Backbone interact. energy: -1.968 local terms energy: -237.311955 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -57.342 flat angles C4'-P-C4' energy: -57.400 flat angles P-C4'-P energy: -33.510 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -834.007077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.007077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.207077 (E_RNA) where: Base-Base interactions energy: -464.571 where: short stacking energy: -175.790 Base-Backbone interact. energy: -0.670 local terms energy: -213.965248 where: bonds (distance) C4'-P energy: -46.119 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -39.994 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -678.427677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.427677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.827677 (E_RNA) where: Base-Base interactions energy: -378.893 where: short stacking energy: -158.142 Base-Backbone interact. energy: -0.086 local terms energy: -205.848577 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -53.995 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -31.184 Dist. restrs. and SS energy: -93.600 (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: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -505.742994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.742994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.342994 (E_RNA) where: Base-Base interactions energy: -282.583 where: short stacking energy: -126.265 Base-Backbone interact. energy: -1.166 local terms energy: -171.593517 where: bonds (distance) C4'-P energy: -45.875 bonds (distance) P-C4' energy: -49.509 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -22.317 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -526.299947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.299947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.299947 (E_RNA) where: Base-Base interactions energy: -267.816 where: short stacking energy: -122.721 Base-Backbone interact. energy: 0.374 local terms energy: -168.858608 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -45.669 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -28.808 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1084.784649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.784649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.984649 (E_RNA) where: Base-Base interactions energy: -640.759 where: short stacking energy: -247.148 Base-Backbone interact. energy: -0.066 local terms energy: -271.159854 where: bonds (distance) C4'-P energy: -53.431 bonds (distance) P-C4' energy: -59.267 flat angles C4'-P-C4' energy: -61.625 flat angles P-C4'-P energy: -36.618 tors. eta vs tors. theta energy: -60.218 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1033.787834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.787834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.987834 (E_RNA) where: Base-Base interactions energy: -592.658 where: short stacking energy: -236.513 Base-Backbone interact. energy: -0.966 local terms energy: -267.363500 where: bonds (distance) C4'-P energy: -52.096 bonds (distance) P-C4' energy: -52.468 flat angles C4'-P-C4' energy: -60.226 flat angles P-C4'-P energy: -42.894 tors. eta vs tors. theta energy: -59.679 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1037.648957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.648957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.048957 (E_RNA) where: Base-Base interactions energy: -596.211 where: short stacking energy: -224.878 Base-Backbone interact. energy: 0.617 local terms energy: -276.455464 where: bonds (distance) C4'-P energy: -63.327 bonds (distance) P-C4' energy: -50.212 flat angles C4'-P-C4' energy: -59.363 flat angles P-C4'-P energy: -36.589 tors. eta vs tors. theta energy: -66.964 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -988.851915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.851915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.051915 (E_RNA) where: Base-Base interactions energy: -573.388 where: short stacking energy: -220.397 Base-Backbone interact. energy: 0.898 local terms energy: -243.561135 where: bonds (distance) C4'-P energy: -50.921 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -54.186 flat angles P-C4'-P energy: -43.292 tors. eta vs tors. theta energy: -56.405 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -902.092343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.092343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.892343 (E_RNA) where: Base-Base interactions energy: -520.505 where: short stacking energy: -199.358 Base-Backbone interact. energy: 2.830 local terms energy: -224.218127 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -56.391 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -804.197828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.197828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.597828 (E_RNA) where: Base-Base interactions energy: -475.963 where: short stacking energy: -191.905 Base-Backbone interact. energy: -1.574 local terms energy: -242.060663 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -52.442 flat angles C4'-P-C4' energy: -54.382 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -56.506 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -827.166744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.166744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.966744 (E_RNA) where: Base-Base interactions energy: -443.010 where: short stacking energy: -172.261 Base-Backbone interact. energy: 1.250 local terms energy: -225.206569 where: bonds (distance) C4'-P energy: -44.044 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -53.903 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -56.226 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -658.024904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.024904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.424904 (E_RNA) where: Base-Base interactions energy: -386.752 where: short stacking energy: -153.075 Base-Backbone interact. energy: -3.374 local terms energy: -174.298677 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -38.374 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -31.312 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -594.808528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.808528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.808528 (E_RNA) where: Base-Base interactions energy: -296.063 where: short stacking energy: -136.138 Base-Backbone interact. energy: 3.502 local terms energy: -203.248045 where: bonds (distance) C4'-P energy: -47.813 bonds (distance) P-C4' energy: -57.107 flat angles C4'-P-C4' energy: -54.306 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -17.059 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -507.197072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.197072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.597072 (E_RNA) where: Base-Base interactions energy: -314.294 where: short stacking energy: -129.891 Base-Backbone interact. energy: 0.392 local terms energy: -144.695446 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -23.339 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1080.080977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.080977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.480977 (E_RNA) where: Base-Base interactions energy: -637.886 where: short stacking energy: -248.370 Base-Backbone interact. energy: 1.120 local terms energy: -268.714509 where: bonds (distance) C4'-P energy: -49.086 bonds (distance) P-C4' energy: -55.582 flat angles C4'-P-C4' energy: -55.711 flat angles P-C4'-P energy: -48.496 tors. eta vs tors. theta energy: -59.840 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1041.484873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.484873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.284873 (E_RNA) where: Base-Base interactions energy: -606.023 where: short stacking energy: -254.418 Base-Backbone interact. energy: -2.727 local terms energy: -272.535544 where: bonds (distance) C4'-P energy: -55.200 bonds (distance) P-C4' energy: -57.109 flat angles C4'-P-C4' energy: -54.923 flat angles P-C4'-P energy: -36.747 tors. eta vs tors. theta energy: -68.557 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1039.855831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.855831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.055831 (E_RNA) where: Base-Base interactions energy: -604.686 where: short stacking energy: -240.424 Base-Backbone interact. energy: 0.246 local terms energy: -262.615765 where: bonds (distance) C4'-P energy: -48.488 bonds (distance) P-C4' energy: -52.283 flat angles C4'-P-C4' energy: -54.540 flat angles P-C4'-P energy: -41.185 tors. eta vs tors. theta energy: -66.120 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -976.655595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.655595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.455595 (E_RNA) where: Base-Base interactions energy: -559.552 where: short stacking energy: -208.954 Base-Backbone interact. energy: -0.768 local terms energy: -238.135199 where: bonds (distance) C4'-P energy: -48.850 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -909.215498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.215498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.815498 (E_RNA) where: Base-Base interactions energy: -520.721 where: short stacking energy: -195.636 Base-Backbone interact. energy: -0.810 local terms energy: -229.284149 where: bonds (distance) C4'-P energy: -47.581 bonds (distance) P-C4' energy: -50.055 flat angles C4'-P-C4' energy: -54.270 flat angles P-C4'-P energy: -39.689 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -849.508404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.508404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.708404 (E_RNA) where: Base-Base interactions energy: -477.223 where: short stacking energy: -166.587 Base-Backbone interact. energy: 0.499 local terms energy: -208.984255 where: bonds (distance) C4'-P energy: -50.462 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -51.183 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -42.853 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -817.589775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.589775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.989775 (E_RNA) where: Base-Base interactions energy: -500.684 where: short stacking energy: -193.415 Base-Backbone interact. energy: 0.515 local terms energy: -223.820542 where: bonds (distance) C4'-P energy: -50.920 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -53.216 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -58.326 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -645.622363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.622363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.022363 (E_RNA) where: Base-Base interactions energy: -349.429 where: short stacking energy: -157.939 Base-Backbone interact. energy: -0.483 local terms energy: -211.110560 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -56.613 flat angles C4'-P-C4' energy: -45.193 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -655.651601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.651601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.851601 (E_RNA) where: Base-Base interactions energy: -355.794 where: short stacking energy: -147.101 Base-Backbone interact. energy: -1.811 local terms energy: -206.246336 where: bonds (distance) C4'-P energy: -47.241 bonds (distance) P-C4' energy: -49.983 flat angles C4'-P-C4' energy: -44.580 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -30.000 Dist. restrs. and SS energy: -91.800 (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: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -488.531683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.531683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.131683 (E_RNA) where: Base-Base interactions energy: -254.607 where: short stacking energy: -108.846 Base-Backbone interact. energy: -1.185 local terms energy: -182.339652 where: bonds (distance) C4'-P energy: -48.659 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -45.347 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -13.411 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1081.770684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.770684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.170684 (E_RNA) where: Base-Base interactions energy: -635.857 where: short stacking energy: -258.936 Base-Backbone interact. energy: 0.528 local terms energy: -289.842239 where: bonds (distance) C4'-P energy: -50.326 bonds (distance) P-C4' energy: -61.531 flat angles C4'-P-C4' energy: -68.552 flat angles P-C4'-P energy: -36.218 tors. eta vs tors. theta energy: -73.214 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1053.059742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.059742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.459742 (E_RNA) where: Base-Base interactions energy: -630.647 where: short stacking energy: -235.170 Base-Backbone interact. energy: -0.439 local terms energy: -247.374055 where: bonds (distance) C4'-P energy: -53.347 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -53.141 flat angles P-C4'-P energy: -39.468 tors. eta vs tors. theta energy: -55.048 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1052.353914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.353914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.153914 (E_RNA) where: Base-Base interactions energy: -620.069 where: short stacking energy: -240.340 Base-Backbone interact. energy: -0.927 local terms energy: -253.157943 where: bonds (distance) C4'-P energy: -51.115 bonds (distance) P-C4' energy: -52.720 flat angles C4'-P-C4' energy: -52.875 flat angles P-C4'-P energy: -37.021 tors. eta vs tors. theta energy: -59.428 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -968.969979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.969979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.969979 (E_RNA) where: Base-Base interactions energy: -552.711 where: short stacking energy: -207.514 Base-Backbone interact. energy: -0.569 local terms energy: -244.689278 where: bonds (distance) C4'-P energy: -51.353 bonds (distance) P-C4' energy: -60.879 flat angles C4'-P-C4' energy: -51.557 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -894.900343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.900343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.300343 (E_RNA) where: Base-Base interactions energy: -503.157 where: short stacking energy: -188.292 Base-Backbone interact. energy: 0.287 local terms energy: -235.430487 where: bonds (distance) C4'-P energy: -51.732 bonds (distance) P-C4' energy: -55.684 flat angles C4'-P-C4' energy: -49.002 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -902.091184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.091184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.091184 (E_RNA) where: Base-Base interactions energy: -508.563 where: short stacking energy: -187.881 Base-Backbone interact. energy: 0.122 local terms energy: -231.650257 where: bonds (distance) C4'-P energy: -49.293 bonds (distance) P-C4' energy: -51.874 flat angles C4'-P-C4' energy: -62.403 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -831.292317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.292317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.292317 (E_RNA) where: Base-Base interactions energy: -507.185 where: short stacking energy: -205.396 Base-Backbone interact. energy: -0.219 local terms energy: -224.888760 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -51.202 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -56.028 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -637.304222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.304222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.304222 (E_RNA) where: Base-Base interactions energy: -350.718 where: short stacking energy: -146.219 Base-Backbone interact. energy: -1.287 local terms energy: -195.299312 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -48.325 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -648.513231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.513231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.513231 (E_RNA) where: Base-Base interactions energy: -355.770 where: short stacking energy: -149.097 Base-Backbone interact. energy: 1.609 local terms energy: -204.352667 where: bonds (distance) C4'-P energy: -48.381 bonds (distance) P-C4' energy: -49.450 flat angles C4'-P-C4' energy: -44.081 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -29.987 Dist. restrs. and SS energy: -90.000 (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: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -506.209673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.209673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.809673 (E_RNA) where: Base-Base interactions energy: -260.025 where: short stacking energy: -124.079 Base-Backbone interact. energy: -1.419 local terms energy: -194.365426 where: bonds (distance) C4'-P energy: -46.451 bonds (distance) P-C4' energy: -60.482 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -20.643 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1064.823024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.823024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.423024 (E_RNA) where: Base-Base interactions energy: -620.331 where: short stacking energy: -269.472 Base-Backbone interact. energy: -0.465 local terms energy: -285.627547 where: bonds (distance) C4'-P energy: -51.846 bonds (distance) P-C4' energy: -55.820 flat angles C4'-P-C4' energy: -61.946 flat angles P-C4'-P energy: -41.113 tors. eta vs tors. theta energy: -74.902 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1074.168442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.168442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.968442 (E_RNA) where: Base-Base interactions energy: -630.865 where: short stacking energy: -241.756 Base-Backbone interact. energy: -0.885 local terms energy: -264.218962 where: bonds (distance) C4'-P energy: -48.523 bonds (distance) P-C4' energy: -60.723 flat angles C4'-P-C4' energy: -57.533 flat angles P-C4'-P energy: -36.514 tors. eta vs tors. theta energy: -60.926 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1071.648985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.648985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.648985 (E_RNA) where: Base-Base interactions energy: -628.186 where: short stacking energy: -235.601 Base-Backbone interact. energy: -0.569 local terms energy: -262.894176 where: bonds (distance) C4'-P energy: -53.354 bonds (distance) P-C4' energy: -51.051 flat angles C4'-P-C4' energy: -50.711 flat angles P-C4'-P energy: -39.176 tors. eta vs tors. theta energy: -68.603 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -967.310706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.310706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.110706 (E_RNA) where: Base-Base interactions energy: -550.686 where: short stacking energy: -213.468 Base-Backbone interact. energy: -0.296 local terms energy: -247.128512 where: bonds (distance) C4'-P energy: -49.599 bonds (distance) P-C4' energy: -55.120 flat angles C4'-P-C4' energy: -50.442 flat angles P-C4'-P energy: -37.300 tors. eta vs tors. theta energy: -54.667 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -902.812171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.812171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.612171 (E_RNA) where: Base-Base interactions energy: -528.598 where: short stacking energy: -202.137 Base-Backbone interact. energy: 0.005 local terms energy: -223.018845 where: bonds (distance) C4'-P energy: -35.846 bonds (distance) P-C4' energy: -52.152 flat angles C4'-P-C4' energy: -48.583 flat angles P-C4'-P energy: -39.861 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -854.963061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.963061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.163061 (E_RNA) where: Base-Base interactions energy: -526.521 where: short stacking energy: -210.259 Base-Backbone interact. energy: -1.484 local terms energy: -226.157947 where: bonds (distance) C4'-P energy: -47.309 bonds (distance) P-C4' energy: -49.484 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -56.086 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -852.427751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.427751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.827751 (E_RNA) where: Base-Base interactions energy: -476.670 where: short stacking energy: -178.114 Base-Backbone interact. energy: -0.834 local terms energy: -218.323400 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -45.549 flat angles C4'-P-C4' energy: -56.104 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -639.832472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.832472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.632472 (E_RNA) where: Base-Base interactions energy: -354.316 where: short stacking energy: -153.596 Base-Backbone interact. energy: -0.317 local terms energy: -196.999304 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -54.474 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -661.110807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.110807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.110807 (E_RNA) where: Base-Base interactions energy: -361.295 where: short stacking energy: -149.657 Base-Backbone interact. energy: -1.708 local terms energy: -190.107820 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -30.568 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -498.492433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.492433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.892433 (E_RNA) where: Base-Base interactions energy: -256.675 where: short stacking energy: -116.260 Base-Backbone interact. energy: -0.284 local terms energy: -192.934053 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -55.686 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -16.004 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1079.261400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.261400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.661400 (E_RNA) where: Base-Base interactions energy: -637.034 where: short stacking energy: -248.056 Base-Backbone interact. energy: 0.524 local terms energy: -268.152092 where: bonds (distance) C4'-P energy: -58.529 bonds (distance) P-C4' energy: -60.322 flat angles C4'-P-C4' energy: -56.101 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -60.879 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1064.144283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.144283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.944283 (E_RNA) where: Base-Base interactions energy: -617.064 where: short stacking energy: -246.436 Base-Backbone interact. energy: -2.554 local terms energy: -284.326754 where: bonds (distance) C4'-P energy: -56.887 bonds (distance) P-C4' energy: -55.148 flat angles C4'-P-C4' energy: -61.587 flat angles P-C4'-P energy: -37.306 tors. eta vs tors. theta energy: -73.399 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1061.719617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.719617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.719617 (E_RNA) where: Base-Base interactions energy: -609.017 where: short stacking energy: -248.804 Base-Backbone interact. energy: -1.450 local terms energy: -271.252790 where: bonds (distance) C4'-P energy: -50.639 bonds (distance) P-C4' energy: -55.420 flat angles C4'-P-C4' energy: -65.447 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -67.367 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -979.046574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.046574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.046574 (E_RNA) where: Base-Base interactions energy: -551.875 where: short stacking energy: -200.906 Base-Backbone interact. energy: -1.142 local terms energy: -255.029208 where: bonds (distance) C4'-P energy: -50.143 bonds (distance) P-C4' energy: -47.593 flat angles C4'-P-C4' energy: -61.191 flat angles P-C4'-P energy: -42.268 tors. eta vs tors. theta energy: -53.834 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -925.709936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.709936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.909936 (E_RNA) where: Base-Base interactions energy: -547.846 where: short stacking energy: -220.771 Base-Backbone interact. energy: -0.144 local terms energy: -231.920165 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -52.017 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -52.960 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -855.148796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.148796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.348796 (E_RNA) where: Base-Base interactions energy: -509.529 where: short stacking energy: -216.553 Base-Backbone interact. energy: -2.990 local terms energy: -241.829299 where: bonds (distance) C4'-P energy: -55.332 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -53.991 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -54.366 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -831.388898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.388898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.388898 (E_RNA) where: Base-Base interactions energy: -473.897 where: short stacking energy: -175.724 Base-Backbone interact. energy: -0.805 local terms energy: -203.687430 where: bonds (distance) C4'-P energy: -42.622 bonds (distance) P-C4' energy: -45.790 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -680.993608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.993608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.993608 (E_RNA) where: Base-Base interactions energy: -385.229 where: short stacking energy: -149.284 Base-Backbone interact. energy: 0.616 local terms energy: -206.380460 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -46.565 flat angles C4'-P-C4' energy: -50.881 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -648.013645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.013645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.813645 (E_RNA) where: Base-Base interactions energy: -344.781 where: short stacking energy: -144.972 Base-Backbone interact. energy: 3.271 local terms energy: -182.303129 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -49.104 flat angles C4'-P-C4' energy: -56.028 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -25.514 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -447.550991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.550991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.950991 (E_RNA) where: Base-Base interactions energy: -242.326 where: short stacking energy: -108.500 Base-Backbone interact. energy: -1.503 local terms energy: -155.121583 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -52.957 flat angles C4'-P-C4' energy: -39.235 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -12.050 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1081.423438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.423438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.223438 (E_RNA) where: Base-Base interactions energy: -634.274 where: short stacking energy: -253.671 Base-Backbone interact. energy: -0.255 local terms energy: -268.694797 where: bonds (distance) C4'-P energy: -55.974 bonds (distance) P-C4' energy: -55.945 flat angles C4'-P-C4' energy: -56.885 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -68.222 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1097.035775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.035775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.035775 (E_RNA) where: Base-Base interactions energy: -634.100 where: short stacking energy: -265.840 Base-Backbone interact. energy: -0.417 local terms energy: -282.518790 where: bonds (distance) C4'-P energy: -58.163 bonds (distance) P-C4' energy: -53.583 flat angles C4'-P-C4' energy: -56.213 flat angles P-C4'-P energy: -37.679 tors. eta vs tors. theta energy: -76.882 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1041.698652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.698652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.898652 (E_RNA) where: Base-Base interactions energy: -607.171 where: short stacking energy: -239.412 Base-Backbone interact. energy: -2.934 local terms energy: -267.793743 where: bonds (distance) C4'-P energy: -49.259 bonds (distance) P-C4' energy: -60.314 flat angles C4'-P-C4' energy: -56.161 flat angles P-C4'-P energy: -41.617 tors. eta vs tors. theta energy: -60.442 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -938.449994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.449994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.249994 (E_RNA) where: Base-Base interactions energy: -535.538 where: short stacking energy: -214.817 Base-Backbone interact. energy: -0.776 local terms energy: -241.936460 where: bonds (distance) C4'-P energy: -48.907 bonds (distance) P-C4' energy: -55.375 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -57.336 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -952.746764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.746764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.346764 (E_RNA) where: Base-Base interactions energy: -546.447 where: short stacking energy: -211.838 Base-Backbone interact. energy: -0.275 local terms energy: -238.624384 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -53.300 flat angles C4'-P-C4' energy: -49.778 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -59.157 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -891.654227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.654227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.254227 (E_RNA) where: Base-Base interactions energy: -552.657 where: short stacking energy: -230.012 Base-Backbone interact. energy: -1.383 local terms energy: -242.213536 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -54.958 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -40.642 tors. eta vs tors. theta energy: -64.753 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -838.654167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.654167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.454167 (E_RNA) where: Base-Base interactions energy: -487.203 where: short stacking energy: -177.730 Base-Backbone interact. energy: -0.045 local terms energy: -191.206551 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -689.685282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.685282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.485282 (E_RNA) where: Base-Base interactions energy: -403.791 where: short stacking energy: -164.878 Base-Backbone interact. energy: 6.834 local terms energy: -204.528681 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -48.507 flat angles C4'-P-C4' energy: -47.515 flat angles P-C4'-P energy: -35.357 tors. eta vs tors. theta energy: -34.623 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -692.200235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.200235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.200235 (E_RNA) where: Base-Base interactions energy: -383.574 where: short stacking energy: -132.757 Base-Backbone interact. energy: -1.329 local terms energy: -172.297040 where: bonds (distance) C4'-P energy: -49.553 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -20.256 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -416.318442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.318442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.318442 (E_RNA) where: Base-Base interactions energy: -199.713 where: short stacking energy: -108.180 Base-Backbone interact. energy: 0.294 local terms energy: -162.900082 where: bonds (distance) C4'-P energy: -33.272 bonds (distance) P-C4' energy: -42.624 flat angles C4'-P-C4' energy: -48.434 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -13.083 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1127.349379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.349379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.949379 (E_RNA) where: Base-Base interactions energy: -667.658 where: short stacking energy: -278.571 Base-Backbone interact. energy: -0.147 local terms energy: -283.143688 where: bonds (distance) C4'-P energy: -47.600 bonds (distance) P-C4' energy: -52.286 flat angles C4'-P-C4' energy: -62.719 flat angles P-C4'-P energy: -45.096 tors. eta vs tors. theta energy: -75.442 Dist. restrs. and SS energy: -176.400 (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: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1080.195588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.195588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.195588 (E_RNA) where: Base-Base interactions energy: -622.277 where: short stacking energy: -243.100 Base-Backbone interact. energy: -0.565 local terms energy: -277.353763 where: bonds (distance) C4'-P energy: -60.518 bonds (distance) P-C4' energy: -57.491 flat angles C4'-P-C4' energy: -58.847 flat angles P-C4'-P energy: -38.592 tors. eta vs tors. theta energy: -61.906 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1059.973495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.973495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.373495 (E_RNA) where: Base-Base interactions energy: -624.184 where: short stacking energy: -251.797 Base-Backbone interact. energy: -0.616 local terms energy: -269.574223 where: bonds (distance) C4'-P energy: -45.158 bonds (distance) P-C4' energy: -54.342 flat angles C4'-P-C4' energy: -56.488 flat angles P-C4'-P energy: -42.474 tors. eta vs tors. theta energy: -71.113 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -949.686358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.686358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.486358 (E_RNA) where: Base-Base interactions energy: -559.330 where: short stacking energy: -213.178 Base-Backbone interact. energy: -0.658 local terms energy: -238.498112 where: bonds (distance) C4'-P energy: -53.244 bonds (distance) P-C4' energy: -52.573 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -54.213 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -924.928608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.928608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.328608 (E_RNA) where: Base-Base interactions energy: -564.623 where: short stacking energy: -219.375 Base-Backbone interact. energy: -3.153 local terms energy: -254.552622 where: bonds (distance) C4'-P energy: -50.990 bonds (distance) P-C4' energy: -54.293 flat angles C4'-P-C4' energy: -48.070 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -69.920 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -928.212552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.212552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.812552 (E_RNA) where: Base-Base interactions energy: -541.532 where: short stacking energy: -211.220 Base-Backbone interact. energy: 0.754 local terms energy: -220.034619 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -48.328 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -817.756096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.756096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.156096 (E_RNA) where: Base-Base interactions energy: -440.425 where: short stacking energy: -151.266 Base-Backbone interact. energy: -1.261 local terms energy: -210.469677 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -697.030226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.030226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.030226 (E_RNA) where: Base-Base interactions energy: -397.391 where: short stacking energy: -153.974 Base-Backbone interact. energy: -1.097 local terms energy: -208.541810 where: bonds (distance) C4'-P energy: -49.896 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -49.576 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -686.513015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.513015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.913015 (E_RNA) where: Base-Base interactions energy: -352.971 where: short stacking energy: -137.640 Base-Backbone interact. energy: -1.984 local terms energy: -192.957754 where: bonds (distance) C4'-P energy: -48.865 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -29.778 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -411.919875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.919875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.919875 (E_RNA) where: Base-Base interactions energy: -203.844 where: short stacking energy: -102.436 Base-Backbone interact. energy: -0.732 local terms energy: -162.343366 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -10.550 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1120.967713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.967713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.967713 (E_RNA) where: Base-Base interactions energy: -669.712 where: short stacking energy: -261.551 Base-Backbone interact. energy: 1.260 local terms energy: -272.515675 where: bonds (distance) C4'-P energy: -48.581 bonds (distance) P-C4' energy: -50.516 flat angles C4'-P-C4' energy: -59.586 flat angles P-C4'-P energy: -39.372 tors. eta vs tors. theta energy: -74.460 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1055.111415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.111415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.111415 (E_RNA) where: Base-Base interactions energy: -604.367 where: short stacking energy: -245.428 Base-Backbone interact. energy: 2.521 local terms energy: -273.265710 where: bonds (distance) C4'-P energy: -55.346 bonds (distance) P-C4' energy: -57.004 flat angles C4'-P-C4' energy: -58.628 flat angles P-C4'-P energy: -37.282 tors. eta vs tors. theta energy: -65.006 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1046.081082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.081082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.081082 (E_RNA) where: Base-Base interactions energy: -614.058 where: short stacking energy: -250.526 Base-Backbone interact. energy: -4.397 local terms energy: -265.626715 where: bonds (distance) C4'-P energy: -50.659 bonds (distance) P-C4' energy: -53.065 flat angles C4'-P-C4' energy: -58.403 flat angles P-C4'-P energy: -35.212 tors. eta vs tors. theta energy: -68.287 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -947.898365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.898365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.098365 (E_RNA) where: Base-Base interactions energy: -576.797 where: short stacking energy: -234.927 Base-Backbone interact. energy: -2.205 local terms energy: -268.096147 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -63.677 flat angles C4'-P-C4' energy: -53.541 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -70.770 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -910.103770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.103770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.503770 (E_RNA) where: Base-Base interactions energy: -517.476 where: short stacking energy: -197.458 Base-Backbone interact. energy: -1.866 local terms energy: -234.161283 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -46.464 flat angles C4'-P-C4' energy: -56.424 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -867.566199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.566199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.966199 (E_RNA) where: Base-Base interactions energy: -476.726 where: short stacking energy: -194.730 Base-Backbone interact. energy: -1.198 local terms energy: -224.042060 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -53.855 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -54.909 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -909.931819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.931819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.531819 (E_RNA) where: Base-Base interactions energy: -505.692 where: short stacking energy: -200.382 Base-Backbone interact. energy: -0.957 local terms energy: -235.883197 where: bonds (distance) C4'-P energy: -53.701 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -53.566 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -730.904430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.904430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.304430 (E_RNA) where: Base-Base interactions energy: -383.367 where: short stacking energy: -149.160 Base-Backbone interact. energy: -1.968 local terms energy: -206.969992 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -53.263 flat angles C4'-P-C4' energy: -52.168 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -26.667 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -685.371538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.371538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.571538 (E_RNA) where: Base-Base interactions energy: -415.548 where: short stacking energy: -173.557 Base-Backbone interact. energy: 1.188 local terms energy: -179.211791 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: -91.800 (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: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -435.235084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.235084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.235084 (E_RNA) where: Base-Base interactions energy: -217.666 where: short stacking energy: -88.244 Base-Backbone interact. energy: -0.836 local terms energy: -153.733373 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -48.139 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: 0.698 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1126.906717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.906717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.906717 (E_RNA) where: Base-Base interactions energy: -669.805 where: short stacking energy: -261.702 Base-Backbone interact. energy: 3.478 local terms energy: -280.579395 where: bonds (distance) C4'-P energy: -50.560 bonds (distance) P-C4' energy: -51.746 flat angles C4'-P-C4' energy: -59.207 flat angles P-C4'-P energy: -39.467 tors. eta vs tors. theta energy: -79.600 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1065.785213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.785213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.785213 (E_RNA) where: Base-Base interactions energy: -613.183 where: short stacking energy: -243.761 Base-Backbone interact. energy: -1.834 local terms energy: -270.768589 where: bonds (distance) C4'-P energy: -53.573 bonds (distance) P-C4' energy: -60.464 flat angles C4'-P-C4' energy: -54.607 flat angles P-C4'-P energy: -37.566 tors. eta vs tors. theta energy: -64.559 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1039.917126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.917126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.117126 (E_RNA) where: Base-Base interactions energy: -625.485 where: short stacking energy: -254.491 Base-Backbone interact. energy: -3.322 local terms energy: -247.310058 where: bonds (distance) C4'-P energy: -36.333 bonds (distance) P-C4' energy: -57.679 flat angles C4'-P-C4' energy: -55.402 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -66.865 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -941.397113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.397113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.997113 (E_RNA) where: Base-Base interactions energy: -597.073 where: short stacking energy: -243.320 Base-Backbone interact. energy: -1.281 local terms energy: -247.642503 where: bonds (distance) C4'-P energy: -49.317 bonds (distance) P-C4' energy: -50.611 flat angles C4'-P-C4' energy: -54.407 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -59.638 Dist. restrs. and SS energy: -95.400 (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: 36 Temperature: 1.100000 Total energy: -928.737492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.737492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.737492 (E_RNA) where: Base-Base interactions energy: -533.730 where: short stacking energy: -198.266 Base-Backbone interact. energy: -1.611 local terms energy: -231.397271 where: bonds (distance) C4'-P energy: -54.202 bonds (distance) P-C4' energy: -50.803 flat angles C4'-P-C4' energy: -48.680 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -902.067892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.067892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.667892 (E_RNA) where: Base-Base interactions energy: -511.766 where: short stacking energy: -202.711 Base-Backbone interact. energy: -0.753 local terms energy: -222.148604 where: bonds (distance) C4'-P energy: -48.734 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -52.276 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -873.570777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.570777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.970777 (E_RNA) where: Base-Base interactions energy: -498.204 where: short stacking energy: -192.424 Base-Backbone interact. energy: -0.320 local terms energy: -218.446436 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -49.352 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -817.019534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.019534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.219534 (E_RNA) where: Base-Base interactions energy: -470.524 where: short stacking energy: -178.132 Base-Backbone interact. energy: 0.356 local terms energy: -183.052124 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -38.729 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -660.937586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.937586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.937586 (E_RNA) where: Base-Base interactions energy: -377.293 where: short stacking energy: -131.458 Base-Backbone interact. energy: -0.508 local terms energy: -193.136652 where: bonds (distance) C4'-P energy: -36.854 bonds (distance) P-C4' energy: -54.033 flat angles C4'-P-C4' energy: -52.146 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -22.899 Dist. restrs. and SS energy: -90.000 (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: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -421.021136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.021136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.821136 (E_RNA) where: Base-Base interactions energy: -202.715 where: short stacking energy: -100.646 Base-Backbone interact. energy: -0.973 local terms energy: -174.133501 where: bonds (distance) C4'-P energy: -41.819 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -45.848 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -19.293 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1121.652618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.652618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.652618 (E_RNA) where: Base-Base interactions energy: -637.799 where: short stacking energy: -265.312 Base-Backbone interact. energy: -1.532 local terms energy: -302.321434 where: bonds (distance) C4'-P energy: -52.266 bonds (distance) P-C4' energy: -64.580 flat angles C4'-P-C4' energy: -59.713 flat angles P-C4'-P energy: -48.401 tors. eta vs tors. theta energy: -77.362 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1067.221252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.221252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.621252 (E_RNA) where: Base-Base interactions energy: -633.163 where: short stacking energy: -263.255 Base-Backbone interact. energy: -1.809 local terms energy: -266.648982 where: bonds (distance) C4'-P energy: -54.340 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -52.463 flat angles P-C4'-P energy: -39.541 tors. eta vs tors. theta energy: -73.451 Dist. restrs. and SS energy: -165.600 (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: 37 Temperature: 1.000000 Total energy: -1042.929450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.929450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.929450 (E_RNA) where: Base-Base interactions energy: -597.757 where: short stacking energy: -237.887 Base-Backbone interact. energy: 1.164 local terms energy: -266.336157 where: bonds (distance) C4'-P energy: -48.776 bonds (distance) P-C4' energy: -55.875 flat angles C4'-P-C4' energy: -59.028 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -69.278 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -939.596309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.596309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.996309 (E_RNA) where: Base-Base interactions energy: -533.211 where: short stacking energy: -203.227 Base-Backbone interact. energy: -1.762 local terms energy: -239.022872 where: bonds (distance) C4'-P energy: -48.272 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -52.984 flat angles P-C4'-P energy: -38.733 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -913.215629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.215629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.415629 (E_RNA) where: Base-Base interactions energy: -584.402 where: short stacking energy: -232.339 Base-Backbone interact. energy: -0.508 local terms energy: -227.505252 where: bonds (distance) C4'-P energy: -50.388 bonds (distance) P-C4' energy: -45.436 flat angles C4'-P-C4' energy: -52.586 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -57.690 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -902.795506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.795506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.395506 (E_RNA) where: Base-Base interactions energy: -499.647 where: short stacking energy: -193.066 Base-Backbone interact. energy: 2.104 local terms energy: -237.852361 where: bonds (distance) C4'-P energy: -53.994 bonds (distance) P-C4' energy: -48.099 flat angles C4'-P-C4' energy: -52.195 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -52.118 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -886.721728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.721728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.521728 (E_RNA) where: Base-Base interactions energy: -511.249 where: short stacking energy: -184.371 Base-Backbone interact. energy: -1.232 local terms energy: -205.041291 where: bonds (distance) C4'-P energy: -42.791 bonds (distance) P-C4' energy: -55.043 flat angles C4'-P-C4' energy: -45.856 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -42.624 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -787.617229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.617229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.417229 (E_RNA) where: Base-Base interactions energy: -436.692 where: short stacking energy: -161.210 Base-Backbone interact. energy: -0.049 local terms energy: -199.676937 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -46.243 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -684.106717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.106717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.306717 (E_RNA) where: Base-Base interactions energy: -400.491 where: short stacking energy: -159.780 Base-Backbone interact. energy: -2.375 local terms energy: -189.440399 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -42.148 flat angles P-C4'-P energy: -34.436 tors. eta vs tors. theta energy: -42.134 Dist. restrs. and SS energy: -91.800 (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: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -415.385396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.385396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.985396 (E_RNA) where: Base-Base interactions energy: -198.063 where: short stacking energy: -96.156 Base-Backbone interact. energy: -1.245 local terms energy: -165.678083 where: bonds (distance) C4'-P energy: -41.371 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -8.817 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1106.434758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.434758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.234758 (E_RNA) where: Base-Base interactions energy: -637.561 where: short stacking energy: -268.029 Base-Backbone interact. energy: -0.530 local terms energy: -290.143275 where: bonds (distance) C4'-P energy: -55.277 bonds (distance) P-C4' energy: -55.106 flat angles C4'-P-C4' energy: -59.019 flat angles P-C4'-P energy: -45.038 tors. eta vs tors. theta energy: -75.703 Dist. restrs. and SS energy: -178.200 (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: 38 Temperature: 0.950000 Total energy: -1063.294381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.294381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.294381 (E_RNA) where: Base-Base interactions energy: -618.747 where: short stacking energy: -262.111 Base-Backbone interact. energy: 0.813 local terms energy: -283.361191 where: bonds (distance) C4'-P energy: -51.056 bonds (distance) P-C4' energy: -60.060 flat angles C4'-P-C4' energy: -57.063 flat angles P-C4'-P energy: -42.739 tors. eta vs tors. theta energy: -72.443 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1038.338955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.338955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.938955 (E_RNA) where: Base-Base interactions energy: -598.926 where: short stacking energy: -222.972 Base-Backbone interact. energy: -0.853 local terms energy: -262.159349 where: bonds (distance) C4'-P energy: -53.636 bonds (distance) P-C4' energy: -52.069 flat angles C4'-P-C4' energy: -57.874 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -65.104 Dist. restrs. and SS energy: -176.400 (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: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -990.943388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.943388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.343388 (E_RNA) where: Base-Base interactions energy: -581.128 where: short stacking energy: -235.581 Base-Backbone interact. energy: -2.517 local terms energy: -241.697973 where: bonds (distance) C4'-P energy: -50.964 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -57.731 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -59.974 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -920.040248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.040248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.040248 (E_RNA) where: Base-Base interactions energy: -521.325 where: short stacking energy: -211.397 Base-Backbone interact. energy: -0.938 local terms energy: -226.776854 where: bonds (distance) C4'-P energy: -35.732 bonds (distance) P-C4' energy: -53.481 flat angles C4'-P-C4' energy: -51.646 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -58.566 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -904.365682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.365682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.365682 (E_RNA) where: Base-Base interactions energy: -554.894 where: short stacking energy: -233.596 Base-Backbone interact. energy: -1.309 local terms energy: -249.162663 where: bonds (distance) C4'-P energy: -46.350 bonds (distance) P-C4' energy: -46.302 flat angles C4'-P-C4' energy: -50.601 flat angles P-C4'-P energy: -40.823 tors. eta vs tors. theta energy: -65.086 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -934.863366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.863366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.863366 (E_RNA) where: Base-Base interactions energy: -541.750 where: short stacking energy: -214.808 Base-Backbone interact. energy: 0.274 local terms energy: -231.386630 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -59.722 flat angles P-C4'-P energy: -31.884 tors. eta vs tors. theta energy: -52.567 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -840.061414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.061414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.461414 (E_RNA) where: Base-Base interactions energy: -458.133 where: short stacking energy: -182.946 Base-Backbone interact. energy: 0.591 local terms energy: -216.918782 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -53.574 flat angles C4'-P-C4' energy: -53.609 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -677.665181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.665181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.065181 (E_RNA) where: Base-Base interactions energy: -388.473 where: short stacking energy: -158.678 Base-Backbone interact. energy: -1.562 local terms energy: -194.030614 where: bonds (distance) C4'-P energy: -41.596 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -47.661 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -33.110 Dist. restrs. and SS energy: -93.600 (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: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -448.945597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.945597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.345597 (E_RNA) where: Base-Base interactions energy: -219.258 where: short stacking energy: -115.734 Base-Backbone interact. energy: 3.005 local terms energy: -184.093126 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -46.918 flat angles C4'-P-C4' energy: -37.257 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1102.681804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.681804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.281804 (E_RNA) where: Base-Base interactions energy: -649.558 where: short stacking energy: -264.912 Base-Backbone interact. energy: -0.266 local terms energy: -276.457187 where: bonds (distance) C4'-P energy: -50.825 bonds (distance) P-C4' energy: -54.429 flat angles C4'-P-C4' energy: -56.342 flat angles P-C4'-P energy: -42.688 tors. eta vs tors. theta energy: -72.174 Dist. restrs. and SS energy: -176.400 (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: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1047.649505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.649505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.449505 (E_RNA) where: Base-Base interactions energy: -612.973 where: short stacking energy: -239.057 Base-Backbone interact. energy: -0.056 local terms energy: -274.420425 where: bonds (distance) C4'-P energy: -52.823 bonds (distance) P-C4' energy: -57.184 flat angles C4'-P-C4' energy: -60.282 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -69.450 Dist. restrs. and SS energy: -160.200 (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: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1031.234538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.234538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.634538 (E_RNA) where: Base-Base interactions energy: -592.775 where: short stacking energy: -244.587 Base-Backbone interact. energy: -1.394 local terms energy: -271.465447 where: bonds (distance) C4'-P energy: -52.136 bonds (distance) P-C4' energy: -54.388 flat angles C4'-P-C4' energy: -52.218 flat angles P-C4'-P energy: -46.870 tors. eta vs tors. theta energy: -65.853 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -995.612346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.612346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.612346 (E_RNA) where: Base-Base interactions energy: -575.730 where: short stacking energy: -218.107 Base-Backbone interact. energy: -2.237 local terms energy: -246.645986 where: bonds (distance) C4'-P energy: -52.085 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -53.142 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -66.068 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -887.252717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.252717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.252717 (E_RNA) where: Base-Base interactions energy: -494.615 where: short stacking energy: -209.641 Base-Backbone interact. energy: -0.531 local terms energy: -230.107075 where: bonds (distance) C4'-P energy: -52.680 bonds (distance) P-C4' energy: -52.324 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -55.228 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -964.478367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.478367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.478367 (E_RNA) where: Base-Base interactions energy: -562.315 where: short stacking energy: -220.325 Base-Backbone interact. energy: -0.697 local terms energy: -230.466047 where: bonds (distance) C4'-P energy: -49.877 bonds (distance) P-C4' energy: -51.160 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -57.020 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -870.079949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.079949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.079949 (E_RNA) where: Base-Base interactions energy: -522.728 where: short stacking energy: -215.110 Base-Backbone interact. energy: 0.693 local terms energy: -249.044636 where: bonds (distance) C4'-P energy: -52.409 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -59.071 flat angles P-C4'-P energy: -42.666 tors. eta vs tors. theta energy: -55.473 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -840.199179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.199179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.599179 (E_RNA) where: Base-Base interactions energy: -465.380 where: short stacking energy: -197.185 Base-Backbone interact. energy: -2.042 local terms energy: -216.176739 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -44.613 flat angles C4'-P-C4' energy: -51.509 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -53.950 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -670.161264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.161264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.361264 (E_RNA) where: Base-Base interactions energy: -393.262 where: short stacking energy: -145.072 Base-Backbone interact. energy: -2.271 local terms energy: -182.828401 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -37.881 flat angles C4'-P-C4' energy: -38.917 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -26.281 Dist. restrs. and SS energy: -91.800 (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: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -456.625269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.625269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.225269 (E_RNA) where: Base-Base interactions energy: -227.798 where: short stacking energy: -102.452 Base-Backbone interact. energy: 1.395 local terms energy: -152.821546 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -45.676 flat angles C4'-P-C4' energy: -45.270 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -7.107 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1101.869364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.869364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.269364 (E_RNA) where: Base-Base interactions energy: -641.860 where: short stacking energy: -245.595 Base-Backbone interact. energy: -1.294 local terms energy: -284.115743 where: bonds (distance) C4'-P energy: -57.932 bonds (distance) P-C4' energy: -50.771 flat angles C4'-P-C4' energy: -59.488 flat angles P-C4'-P energy: -36.720 tors. eta vs tors. theta energy: -79.204 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1053.208951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.208951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.608951 (E_RNA) where: Base-Base interactions energy: -622.354 where: short stacking energy: -256.114 Base-Backbone interact. energy: -2.407 local terms energy: -271.847996 where: bonds (distance) C4'-P energy: -57.512 bonds (distance) P-C4' energy: -49.336 flat angles C4'-P-C4' energy: -59.899 flat angles P-C4'-P energy: -29.627 tors. eta vs tors. theta energy: -75.474 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1057.527665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.527665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.727665 (E_RNA) where: Base-Base interactions energy: -619.757 where: short stacking energy: -235.967 Base-Backbone interact. energy: -0.946 local terms energy: -264.024371 where: bonds (distance) C4'-P energy: -52.844 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -59.768 flat angles P-C4'-P energy: -38.596 tors. eta vs tors. theta energy: -66.804 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -990.325025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.325025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.725025 (E_RNA) where: Base-Base interactions energy: -574.863 where: short stacking energy: -232.280 Base-Backbone interact. energy: -1.562 local terms energy: -239.299998 where: bonds (distance) C4'-P energy: -48.101 bonds (distance) P-C4' energy: -53.891 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -56.873 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -987.941597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.941597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.741597 (E_RNA) where: Base-Base interactions energy: -579.323 where: short stacking energy: -228.590 Base-Backbone interact. energy: -0.458 local terms energy: -229.960921 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -35.174 tors. eta vs tors. theta energy: -57.636 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -855.648090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.648090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.848090 (E_RNA) where: Base-Base interactions energy: -479.479 where: short stacking energy: -185.380 Base-Backbone interact. energy: 1.126 local terms energy: -213.494934 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -40.579 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -882.158876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.158876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.958876 (E_RNA) where: Base-Base interactions energy: -536.598 where: short stacking energy: -206.969 Base-Backbone interact. energy: 0.289 local terms energy: -248.649698 where: bonds (distance) C4'-P energy: -49.562 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -52.347 flat angles P-C4'-P energy: -36.084 tors. eta vs tors. theta energy: -63.656 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -842.394399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.394399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.794399 (E_RNA) where: Base-Base interactions energy: -476.282 where: short stacking energy: -180.787 Base-Backbone interact. energy: -1.664 local terms energy: -207.848348 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -51.840 flat angles C4'-P-C4' energy: -50.257 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -619.789212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.789212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.789212 (E_RNA) where: Base-Base interactions energy: -346.276 where: short stacking energy: -145.484 Base-Backbone interact. energy: -2.184 local terms energy: -181.328909 where: bonds (distance) C4'-P energy: -50.541 bonds (distance) P-C4' energy: -49.094 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -24.591 Dist. restrs. and SS energy: -90.000 (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: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -485.360906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.360906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.560906 (E_RNA) where: Base-Base interactions energy: -235.227 where: short stacking energy: -98.073 Base-Backbone interact. energy: 0.967 local terms energy: -177.301407 where: bonds (distance) C4'-P energy: -53.116 bonds (distance) P-C4' energy: -44.520 flat angles C4'-P-C4' energy: -44.274 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -9.171 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1111.488674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.488674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.488674 (E_RNA) where: Base-Base interactions energy: -648.385 where: short stacking energy: -253.008 Base-Backbone interact. energy: -0.908 local terms energy: -282.196171 where: bonds (distance) C4'-P energy: -60.842 bonds (distance) P-C4' energy: -52.926 flat angles C4'-P-C4' energy: -56.095 flat angles P-C4'-P energy: -38.982 tors. eta vs tors. theta energy: -73.350 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1074.637226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.637226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.237226 (E_RNA) where: Base-Base interactions energy: -626.011 where: short stacking energy: -259.765 Base-Backbone interact. energy: 0.971 local terms energy: -273.196458 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -54.391 flat angles C4'-P-C4' energy: -64.300 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -74.648 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1036.525800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.525800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.325800 (E_RNA) where: Base-Base interactions energy: -613.764 where: short stacking energy: -256.737 Base-Backbone interact. energy: -1.763 local terms energy: -260.798937 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -50.916 flat angles C4'-P-C4' energy: -62.588 flat angles P-C4'-P energy: -44.034 tors. eta vs tors. theta energy: -65.036 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1001.915705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.915705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.115705 (E_RNA) where: Base-Base interactions energy: -598.908 where: short stacking energy: -228.144 Base-Backbone interact. energy: -0.059 local terms energy: -230.149305 where: bonds (distance) C4'-P energy: -45.611 bonds (distance) P-C4' energy: -52.230 flat angles C4'-P-C4' energy: -51.846 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -57.871 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -967.296402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.296402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.296402 (E_RNA) where: Base-Base interactions energy: -558.311 where: short stacking energy: -226.981 Base-Backbone interact. energy: -0.365 local terms energy: -228.619912 where: bonds (distance) C4'-P energy: -54.605 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -45.951 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -58.247 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -921.752927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.752927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.352927 (E_RNA) where: Base-Base interactions energy: -576.710 where: short stacking energy: -237.740 Base-Backbone interact. energy: -0.476 local terms energy: -249.166092 where: bonds (distance) C4'-P energy: -47.363 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -53.143 flat angles P-C4'-P energy: -32.090 tors. eta vs tors. theta energy: -68.830 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -833.473472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.473472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.073472 (E_RNA) where: Base-Base interactions energy: -465.263 where: short stacking energy: -191.538 Base-Backbone interact. energy: 0.163 local terms energy: -209.973825 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -45.841 flat angles C4'-P-C4' energy: -53.190 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -839.310565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.310565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.910565 (E_RNA) where: Base-Base interactions energy: -476.506 where: short stacking energy: -193.481 Base-Backbone interact. energy: 2.010 local terms energy: -206.414705 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -49.482 flat angles C4'-P-C4' energy: -49.687 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -586.130527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.130527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.730527 (E_RNA) where: Base-Base interactions energy: -301.149 where: short stacking energy: -123.003 Base-Backbone interact. energy: 0.270 local terms energy: -189.851555 where: bonds (distance) C4'-P energy: -52.602 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -48.510 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -12.969 Dist. restrs. and SS energy: -95.400 (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: 41 Temperature: 1.350000 Total energy: -515.290201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.290201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.090201 (E_RNA) where: Base-Base interactions energy: -275.608 where: short stacking energy: -122.189 Base-Backbone interact. energy: 0.004 local terms energy: -160.486122 where: bonds (distance) C4'-P energy: -45.748 bonds (distance) P-C4' energy: -35.084 flat angles C4'-P-C4' energy: -52.572 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -15.988 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1111.254003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.254003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.054003 (E_RNA) where: Base-Base interactions energy: -655.904 where: short stacking energy: -261.798 Base-Backbone interact. energy: -0.036 local terms energy: -277.113135 where: bonds (distance) C4'-P energy: -52.344 bonds (distance) P-C4' energy: -51.580 flat angles C4'-P-C4' energy: -56.495 flat angles P-C4'-P energy: -44.031 tors. eta vs tors. theta energy: -72.663 Dist. restrs. and SS energy: -178.200 (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: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1060.255442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.255442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.855442 (E_RNA) where: Base-Base interactions energy: -618.807 where: short stacking energy: -243.099 Base-Backbone interact. energy: 1.915 local terms energy: -266.963619 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -53.274 flat angles C4'-P-C4' energy: -63.825 flat angles P-C4'-P energy: -37.227 tors. eta vs tors. theta energy: -66.927 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1011.807624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.807624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.407624 (E_RNA) where: Base-Base interactions energy: -591.098 where: short stacking energy: -222.231 Base-Backbone interact. energy: 0.968 local terms energy: -263.277340 where: bonds (distance) C4'-P energy: -46.621 bonds (distance) P-C4' energy: -58.792 flat angles C4'-P-C4' energy: -55.315 flat angles P-C4'-P energy: -37.408 tors. eta vs tors. theta energy: -65.141 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -993.486912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.486912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.086912 (E_RNA) where: Base-Base interactions energy: -552.830 where: short stacking energy: -223.191 Base-Backbone interact. energy: -0.171 local terms energy: -264.085726 where: bonds (distance) C4'-P energy: -49.307 bonds (distance) P-C4' energy: -58.069 flat angles C4'-P-C4' energy: -59.170 flat angles P-C4'-P energy: -38.278 tors. eta vs tors. theta energy: -59.261 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -978.305282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.305282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.305282 (E_RNA) where: Base-Base interactions energy: -556.133 where: short stacking energy: -214.851 Base-Backbone interact. energy: -1.027 local terms energy: -241.145756 where: bonds (distance) C4'-P energy: -48.662 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -59.782 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -60.825 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -925.701141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.701141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.301141 (E_RNA) where: Base-Base interactions energy: -564.486 where: short stacking energy: -230.838 Base-Backbone interact. energy: -1.536 local terms energy: -255.279464 where: bonds (distance) C4'-P energy: -51.741 bonds (distance) P-C4' energy: -50.586 flat angles C4'-P-C4' energy: -59.074 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -65.012 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -878.677819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.677819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.477819 (E_RNA) where: Base-Base interactions energy: -500.380 where: short stacking energy: -207.790 Base-Backbone interact. energy: 0.459 local terms energy: -209.556979 where: bonds (distance) C4'-P energy: -52.046 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -47.415 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -54.240 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -868.807348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.807348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.607348 (E_RNA) where: Base-Base interactions energy: -491.042 where: short stacking energy: -191.147 Base-Backbone interact. energy: -1.557 local terms energy: -216.008110 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -47.585 flat angles C4'-P-C4' energy: -54.200 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -604.206610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.206610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.006610 (E_RNA) where: Base-Base interactions energy: -317.664 where: short stacking energy: -128.374 Base-Backbone interact. energy: -1.328 local terms energy: -179.014516 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -33.521 tors. eta vs tors. theta energy: -15.106 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -513.373202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.373202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.773202 (E_RNA) where: Base-Base interactions energy: -258.611 where: short stacking energy: -120.512 Base-Backbone interact. energy: 0.445 local terms energy: -179.607400 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -15.898 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1119.173629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.173629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.173629 (E_RNA) where: Base-Base interactions energy: -651.715 where: short stacking energy: -254.643 Base-Backbone interact. energy: -1.060 local terms energy: -286.398060 where: bonds (distance) C4'-P energy: -55.014 bonds (distance) P-C4' energy: -54.209 flat angles C4'-P-C4' energy: -55.464 flat angles P-C4'-P energy: -42.131 tors. eta vs tors. theta energy: -79.580 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1063.300638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.300638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.700638 (E_RNA) where: Base-Base interactions energy: -632.750 where: short stacking energy: -249.625 Base-Backbone interact. energy: 2.812 local terms energy: -258.763142 where: bonds (distance) C4'-P energy: -52.668 bonds (distance) P-C4' energy: -49.394 flat angles C4'-P-C4' energy: -59.569 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -68.472 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1021.774244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.774244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.174244 (E_RNA) where: Base-Base interactions energy: -617.152 where: short stacking energy: -237.935 Base-Backbone interact. energy: -2.341 local terms energy: -245.681345 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -51.366 flat angles C4'-P-C4' energy: -60.531 flat angles P-C4'-P energy: -34.528 tors. eta vs tors. theta energy: -58.416 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -995.188365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.188365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.188365 (E_RNA) where: Base-Base interactions energy: -555.839 where: short stacking energy: -216.343 Base-Backbone interact. energy: 1.015 local terms energy: -269.364377 where: bonds (distance) C4'-P energy: -51.629 bonds (distance) P-C4' energy: -63.157 flat angles C4'-P-C4' energy: -57.599 flat angles P-C4'-P energy: -44.815 tors. eta vs tors. theta energy: -52.164 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -967.632683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.632683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.832683 (E_RNA) where: Base-Base interactions energy: -564.461 where: short stacking energy: -212.183 Base-Backbone interact. energy: 1.645 local terms energy: -232.016717 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -60.253 flat angles C4'-P-C4' energy: -52.111 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -55.275 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -877.426075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.426075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.226075 (E_RNA) where: Base-Base interactions energy: -495.793 where: short stacking energy: -181.429 Base-Backbone interact. energy: -0.695 local terms energy: -211.738035 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -52.200 flat angles C4'-P-C4' energy: -51.647 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -892.265803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.265803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.865803 (E_RNA) where: Base-Base interactions energy: -559.427 where: short stacking energy: -216.850 Base-Backbone interact. energy: 0.005 local terms energy: -237.444028 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -41.754 flat angles P-C4'-P energy: -38.472 tors. eta vs tors. theta energy: -65.611 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -892.137919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.137919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.537919 (E_RNA) where: Base-Base interactions energy: -526.754 where: short stacking energy: -214.001 Base-Backbone interact. energy: -0.347 local terms energy: -208.437044 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -50.162 flat angles P-C4'-P energy: -35.832 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -638.486532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.486532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.686532 (E_RNA) where: Base-Base interactions energy: -339.044 where: short stacking energy: -119.642 Base-Backbone interact. energy: -2.788 local terms energy: -177.854383 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -25.024 Dist. restrs. and SS energy: -118.800 (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: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -539.106420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.106420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.306420 (E_RNA) where: Base-Base interactions energy: -291.836 where: short stacking energy: -138.898 Base-Backbone interact. energy: 1.864 local terms energy: -166.334188 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -26.562 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1111.097178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.097178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.497178 (E_RNA) where: Base-Base interactions energy: -649.956 where: short stacking energy: -262.356 Base-Backbone interact. energy: -0.977 local terms energy: -285.564344 where: bonds (distance) C4'-P energy: -58.037 bonds (distance) P-C4' energy: -57.812 flat angles C4'-P-C4' energy: -60.922 flat angles P-C4'-P energy: -37.362 tors. eta vs tors. theta energy: -71.432 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1061.818646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.818646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.218646 (E_RNA) where: Base-Base interactions energy: -615.695 where: short stacking energy: -242.655 Base-Backbone interact. energy: 0.817 local terms energy: -272.340452 where: bonds (distance) C4'-P energy: -50.068 bonds (distance) P-C4' energy: -58.954 flat angles C4'-P-C4' energy: -58.782 flat angles P-C4'-P energy: -41.274 tors. eta vs tors. theta energy: -63.263 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1006.162766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.162766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.362766 (E_RNA) where: Base-Base interactions energy: -588.910 where: short stacking energy: -223.791 Base-Backbone interact. energy: 1.417 local terms energy: -245.869974 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -61.093 flat angles P-C4'-P energy: -35.103 tors. eta vs tors. theta energy: -60.574 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1002.471614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.471614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.671614 (E_RNA) where: Base-Base interactions energy: -599.962 where: short stacking energy: -222.758 Base-Backbone interact. energy: 0.363 local terms energy: -248.072011 where: bonds (distance) C4'-P energy: -52.074 bonds (distance) P-C4' energy: -52.319 flat angles C4'-P-C4' energy: -56.210 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -975.580071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.580071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.580071 (E_RNA) where: Base-Base interactions energy: -551.225 where: short stacking energy: -218.389 Base-Backbone interact. energy: -0.982 local terms energy: -252.372374 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -54.741 flat angles C4'-P-C4' energy: -61.435 flat angles P-C4'-P energy: -41.386 tors. eta vs tors. theta energy: -56.708 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -866.080492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.080492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.480492 (E_RNA) where: Base-Base interactions energy: -476.252 where: short stacking energy: -182.141 Base-Backbone interact. energy: -1.612 local terms energy: -222.617212 where: bonds (distance) C4'-P energy: -53.946 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -46.069 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -43.439 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -913.047513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.047513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.447513 (E_RNA) where: Base-Base interactions energy: -519.153 where: short stacking energy: -200.042 Base-Backbone interact. energy: 0.200 local terms energy: -237.494905 where: bonds (distance) C4'-P energy: -51.419 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -54.015 flat angles P-C4'-P energy: -32.690 tors. eta vs tors. theta energy: -57.857 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -829.714137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.714137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.914137 (E_RNA) where: Base-Base interactions energy: -499.752 where: short stacking energy: -205.343 Base-Backbone interact. energy: 0.817 local terms energy: -229.979315 where: bonds (distance) C4'-P energy: -48.800 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -57.554 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -61.401 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -651.807770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.807770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.007770 (E_RNA) where: Base-Base interactions energy: -337.994 where: short stacking energy: -146.292 Base-Backbone interact. energy: -1.638 local terms energy: -193.375844 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -52.207 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: -118.800 (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: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -566.751386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.751386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.151386 (E_RNA) where: Base-Base interactions energy: -287.898 where: short stacking energy: -134.625 Base-Backbone interact. energy: -2.020 local terms energy: -183.233232 where: bonds (distance) C4'-P energy: -57.850 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -38.067 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -22.669 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1109.031094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.031094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.631094 (E_RNA) where: Base-Base interactions energy: -647.098 where: short stacking energy: -269.066 Base-Backbone interact. energy: -0.274 local terms energy: -285.259381 where: bonds (distance) C4'-P energy: -53.391 bonds (distance) P-C4' energy: -52.766 flat angles C4'-P-C4' energy: -57.568 flat angles P-C4'-P energy: -41.738 tors. eta vs tors. theta energy: -79.797 Dist. restrs. and SS energy: -176.400 (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: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1059.251531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.251531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.251531 (E_RNA) where: Base-Base interactions energy: -630.413 where: short stacking energy: -252.006 Base-Backbone interact. energy: -1.015 local terms energy: -256.823547 where: bonds (distance) C4'-P energy: -46.122 bonds (distance) P-C4' energy: -47.842 flat angles C4'-P-C4' energy: -57.215 flat angles P-C4'-P energy: -38.270 tors. eta vs tors. theta energy: -67.374 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1017.418210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.418210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.418210 (E_RNA) where: Base-Base interactions energy: -588.768 where: short stacking energy: -227.261 Base-Backbone interact. energy: 0.613 local terms energy: -258.263658 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -51.386 flat angles C4'-P-C4' energy: -61.616 flat angles P-C4'-P energy: -38.888 tors. eta vs tors. theta energy: -55.257 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1006.812206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.812206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.212206 (E_RNA) where: Base-Base interactions energy: -595.850 where: short stacking energy: -237.034 Base-Backbone interact. energy: -1.462 local terms energy: -252.900756 where: bonds (distance) C4'-P energy: -51.230 bonds (distance) P-C4' energy: -50.196 flat angles C4'-P-C4' energy: -61.717 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -59.769 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -968.671266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.671266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.871266 (E_RNA) where: Base-Base interactions energy: -568.520 where: short stacking energy: -208.850 Base-Backbone interact. energy: 0.360 local terms energy: -227.711228 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -48.894 flat angles C4'-P-C4' energy: -52.560 flat angles P-C4'-P energy: -31.903 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -896.871576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.871576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.071576 (E_RNA) where: Base-Base interactions energy: -522.386 where: short stacking energy: -201.802 Base-Backbone interact. energy: 1.363 local terms energy: -212.048390 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -51.893 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -871.167037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.167037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.167037 (E_RNA) where: Base-Base interactions energy: -492.605 where: short stacking energy: -195.345 Base-Backbone interact. energy: -0.118 local terms energy: -216.444651 where: bonds (distance) C4'-P energy: -46.512 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -55.528 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -801.005676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.005676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.205676 (E_RNA) where: Base-Base interactions energy: -481.738 where: short stacking energy: -209.089 Base-Backbone interact. energy: -0.425 local terms energy: -218.042368 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -48.291 flat angles C4'-P-C4' energy: -48.734 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -55.971 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -644.586716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.586716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.586716 (E_RNA) where: Base-Base interactions energy: -344.407 where: short stacking energy: -132.627 Base-Backbone interact. energy: -0.972 local terms energy: -182.206948 where: bonds (distance) C4'-P energy: -35.830 bonds (distance) P-C4' energy: -52.970 flat angles C4'-P-C4' energy: -48.572 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -19.939 Dist. restrs. and SS energy: -117.000 (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: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -594.870065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.870065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.470065 (E_RNA) where: Base-Base interactions energy: -318.459 where: short stacking energy: -128.834 Base-Backbone interact. energy: -0.966 local terms energy: -180.045121 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -54.250 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -29.122 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1110.786288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.786288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.586288 (E_RNA) where: Base-Base interactions energy: -643.766 where: short stacking energy: -271.378 Base-Backbone interact. energy: 3.251 local terms energy: -292.071304 where: bonds (distance) C4'-P energy: -58.412 bonds (distance) P-C4' energy: -52.071 flat angles C4'-P-C4' energy: -60.281 flat angles P-C4'-P energy: -47.159 tors. eta vs tors. theta energy: -74.149 Dist. restrs. and SS energy: -178.200 (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: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1065.618076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.618076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.418076 (E_RNA) where: Base-Base interactions energy: -619.197 where: short stacking energy: -235.100 Base-Backbone interact. energy: -0.907 local terms energy: -276.314015 where: bonds (distance) C4'-P energy: -61.617 bonds (distance) P-C4' energy: -54.478 flat angles C4'-P-C4' energy: -57.860 flat angles P-C4'-P energy: -38.421 tors. eta vs tors. theta energy: -63.937 Dist. restrs. and SS energy: -169.200 (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: 46 Temperature: 1.000000 Total energy: -1012.054108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.054108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.654108 (E_RNA) where: Base-Base interactions energy: -589.575 where: short stacking energy: -219.947 Base-Backbone interact. energy: -0.791 local terms energy: -263.288154 where: bonds (distance) C4'-P energy: -48.720 bonds (distance) P-C4' energy: -54.589 flat angles C4'-P-C4' energy: -55.859 flat angles P-C4'-P energy: -39.182 tors. eta vs tors. theta energy: -64.938 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1026.726270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.726270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.726270 (E_RNA) where: Base-Base interactions energy: -601.233 where: short stacking energy: -244.912 Base-Backbone interact. energy: 0.333 local terms energy: -254.826299 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -53.517 flat angles C4'-P-C4' energy: -63.836 flat angles P-C4'-P energy: -39.528 tors. eta vs tors. theta energy: -58.984 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -989.089060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.089060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.689060 (E_RNA) where: Base-Base interactions energy: -571.986 where: short stacking energy: -215.238 Base-Backbone interact. energy: -0.690 local terms energy: -240.012903 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -54.357 flat angles C4'-P-C4' energy: -49.910 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -57.985 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -912.997743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.997743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.197743 (E_RNA) where: Base-Base interactions energy: -517.977 where: short stacking energy: -196.871 Base-Backbone interact. energy: -1.175 local terms energy: -230.046602 where: bonds (distance) C4'-P energy: -50.678 bonds (distance) P-C4' energy: -50.306 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -51.967 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -899.314415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.314415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.514415 (E_RNA) where: Base-Base interactions energy: -486.010 where: short stacking energy: -182.223 Base-Backbone interact. energy: -3.529 local terms energy: -236.975316 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -50.273 flat angles C4'-P-C4' energy: -57.339 flat angles P-C4'-P energy: -41.591 tors. eta vs tors. theta energy: -43.995 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -802.810777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.810777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.810777 (E_RNA) where: Base-Base interactions energy: -486.678 where: short stacking energy: -192.060 Base-Backbone interact. energy: -2.178 local terms energy: -214.954838 where: bonds (distance) C4'-P energy: -45.261 bonds (distance) P-C4' energy: -42.648 flat angles C4'-P-C4' energy: -46.607 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -54.413 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -661.925944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.925944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.525944 (E_RNA) where: Base-Base interactions energy: -369.616 where: short stacking energy: -156.172 Base-Backbone interact. energy: -1.026 local terms energy: -195.884781 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -38.852 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -706.046702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.046702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.046702 (E_RNA) where: Base-Base interactions energy: -389.128 where: short stacking energy: -148.809 Base-Backbone interact. energy: -0.643 local terms energy: -181.275236 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -40.645 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1122.069689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.069689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.869689 (E_RNA) where: Base-Base interactions energy: -656.987 where: short stacking energy: -262.596 Base-Backbone interact. energy: 0.707 local terms energy: -287.589244 where: bonds (distance) C4'-P energy: -56.333 bonds (distance) P-C4' energy: -56.066 flat angles C4'-P-C4' energy: -57.352 flat angles P-C4'-P energy: -35.884 tors. eta vs tors. theta energy: -81.954 Dist. restrs. and SS energy: -178.200 (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: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1055.439036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.439036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.439036 (E_RNA) where: Base-Base interactions energy: -620.912 where: short stacking energy: -234.455 Base-Backbone interact. energy: 3.075 local terms energy: -257.601949 where: bonds (distance) C4'-P energy: -53.135 bonds (distance) P-C4' energy: -45.559 flat angles C4'-P-C4' energy: -52.640 flat angles P-C4'-P energy: -37.484 tors. eta vs tors. theta energy: -68.784 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1002.759974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.759974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.959974 (E_RNA) where: Base-Base interactions energy: -584.341 where: short stacking energy: -225.764 Base-Backbone interact. energy: -2.587 local terms energy: -261.031333 where: bonds (distance) C4'-P energy: -58.055 bonds (distance) P-C4' energy: -48.510 flat angles C4'-P-C4' energy: -62.033 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -62.104 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1013.733131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.733131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.933131 (E_RNA) where: Base-Base interactions energy: -593.692 where: short stacking energy: -220.230 Base-Backbone interact. energy: -1.810 local terms energy: -245.431800 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -66.474 flat angles P-C4'-P energy: -37.438 tors. eta vs tors. theta energy: -57.605 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1001.592414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.592414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.392414 (E_RNA) where: Base-Base interactions energy: -587.916 where: short stacking energy: -221.506 Base-Backbone interact. energy: -0.761 local terms energy: -234.715433 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -54.532 flat angles C4'-P-C4' energy: -49.344 flat angles P-C4'-P energy: -38.159 tors. eta vs tors. theta energy: -52.236 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -965.097427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.097427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.497427 (E_RNA) where: Base-Base interactions energy: -558.741 where: short stacking energy: -216.684 Base-Backbone interact. energy: -1.810 local terms energy: -238.946676 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -50.093 flat angles C4'-P-C4' energy: -57.195 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -61.310 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -890.548639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.548639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.148639 (E_RNA) where: Base-Base interactions energy: -506.890 where: short stacking energy: -165.522 Base-Backbone interact. energy: -1.376 local terms energy: -214.882506 where: bonds (distance) C4'-P energy: -49.877 bonds (distance) P-C4' energy: -45.640 flat angles C4'-P-C4' energy: -53.139 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -36.180 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -784.204505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.204505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.004505 (E_RNA) where: Base-Base interactions energy: -476.673 where: short stacking energy: -184.595 Base-Backbone interact. energy: 0.319 local terms energy: -210.650966 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -51.364 flat angles C4'-P-C4' energy: -40.525 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -651.774182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.774182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.174182 (E_RNA) where: Base-Base interactions energy: -359.145 where: short stacking energy: -145.118 Base-Backbone interact. energy: -0.211 local terms energy: -198.818196 where: bonds (distance) C4'-P energy: -49.130 bonds (distance) P-C4' energy: -52.545 flat angles C4'-P-C4' energy: -44.552 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -30.641 Dist. restrs. and SS energy: -93.600 (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: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -726.377822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.377822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.377822 (E_RNA) where: Base-Base interactions energy: -382.799 where: short stacking energy: -152.530 Base-Backbone interact. energy: -0.245 local terms energy: -199.333871 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -55.833 flat angles C4'-P-C4' energy: -39.605 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -32.087 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1115.957809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.957809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.757809 (E_RNA) where: Base-Base interactions energy: -645.868 where: short stacking energy: -262.908 Base-Backbone interact. energy: 0.273 local terms energy: -292.162466 where: bonds (distance) C4'-P energy: -54.829 bonds (distance) P-C4' energy: -59.969 flat angles C4'-P-C4' energy: -53.922 flat angles P-C4'-P energy: -47.227 tors. eta vs tors. theta energy: -76.216 Dist. restrs. and SS energy: -178.200 (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: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1066.835159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.835159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.635159 (E_RNA) where: Base-Base interactions energy: -624.244 where: short stacking energy: -241.016 Base-Backbone interact. energy: -1.562 local terms energy: -271.829942 where: bonds (distance) C4'-P energy: -59.224 bonds (distance) P-C4' energy: -48.642 flat angles C4'-P-C4' energy: -56.778 flat angles P-C4'-P energy: -38.900 tors. eta vs tors. theta energy: -68.287 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1008.520445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.520445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.720445 (E_RNA) where: Base-Base interactions energy: -589.249 where: short stacking energy: -228.336 Base-Backbone interact. energy: -1.591 local terms energy: -244.879538 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -50.462 flat angles P-C4'-P energy: -43.354 tors. eta vs tors. theta energy: -56.071 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1000.053941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.053941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.653941 (E_RNA) where: Base-Base interactions energy: -599.529 where: short stacking energy: -231.209 Base-Backbone interact. energy: -2.307 local terms energy: -239.818009 where: bonds (distance) C4'-P energy: -50.044 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -55.451 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -62.154 Dist. restrs. and SS energy: -158.400 (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: 48 Temperature: 1.100000 Total energy: -1034.681346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.681346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.281346 (E_RNA) where: Base-Base interactions energy: -613.627 where: short stacking energy: -243.558 Base-Backbone interact. energy: -0.859 local terms energy: -243.795443 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -55.982 flat angles C4'-P-C4' energy: -52.320 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -59.951 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -926.788640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.788640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.588640 (E_RNA) where: Base-Base interactions energy: -538.226 where: short stacking energy: -211.323 Base-Backbone interact. energy: 2.993 local terms energy: -231.355353 where: bonds (distance) C4'-P energy: -50.880 bonds (distance) P-C4' energy: -55.147 flat angles C4'-P-C4' energy: -40.611 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -54.930 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -908.271002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.271002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.071002 (E_RNA) where: Base-Base interactions energy: -525.921 where: short stacking energy: -225.225 Base-Backbone interact. energy: -0.064 local terms energy: -213.085599 where: bonds (distance) C4'-P energy: -51.201 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -44.719 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -56.140 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -822.601712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.601712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.601712 (E_RNA) where: Base-Base interactions energy: -485.714 where: short stacking energy: -213.583 Base-Backbone interact. energy: -0.792 local terms energy: -237.096433 where: bonds (distance) C4'-P energy: -40.579 bonds (distance) P-C4' energy: -48.116 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -47.160 tors. eta vs tors. theta energy: -58.482 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -831.194567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.194567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.194567 (E_RNA) where: Base-Base interactions energy: -456.034 where: short stacking energy: -166.515 Base-Backbone interact. energy: -0.900 local terms energy: -203.260229 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -42.834 flat angles P-C4'-P energy: -37.688 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: -171.000 (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: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -600.719506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.719506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.919506 (E_RNA) where: Base-Base interactions energy: -318.914 where: short stacking energy: -148.085 Base-Backbone interact. energy: -2.050 local terms energy: -178.955092 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -47.331 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -26.834 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1117.542619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.542619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.142619 (E_RNA) where: Base-Base interactions energy: -667.386 where: short stacking energy: -254.863 Base-Backbone interact. energy: 1.061 local terms energy: -274.817619 where: bonds (distance) C4'-P energy: -53.399 bonds (distance) P-C4' energy: -48.232 flat angles C4'-P-C4' energy: -61.071 flat angles P-C4'-P energy: -45.152 tors. eta vs tors. theta energy: -66.964 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1045.772294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.772294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.572294 (E_RNA) where: Base-Base interactions energy: -590.699 where: short stacking energy: -236.734 Base-Backbone interact. energy: -1.194 local terms energy: -275.679454 where: bonds (distance) C4'-P energy: -59.515 bonds (distance) P-C4' energy: -59.288 flat angles C4'-P-C4' energy: -59.849 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -64.905 Dist. restrs. and SS energy: -178.200 (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: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1030.488658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.488658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.088658 (E_RNA) where: Base-Base interactions energy: -594.766 where: short stacking energy: -232.141 Base-Backbone interact. energy: -1.361 local terms energy: -266.961544 where: bonds (distance) C4'-P energy: -48.601 bonds (distance) P-C4' energy: -57.087 flat angles C4'-P-C4' energy: -58.762 flat angles P-C4'-P energy: -43.043 tors. eta vs tors. theta energy: -59.469 Dist. restrs. and SS energy: -167.400 (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: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1025.665982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.665982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.265982 (E_RNA) where: Base-Base interactions energy: -603.324 where: short stacking energy: -240.113 Base-Backbone interact. energy: -1.088 local terms energy: -244.854181 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -55.398 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -63.398 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -987.971975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.971975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.571975 (E_RNA) where: Base-Base interactions energy: -576.387 where: short stacking energy: -219.463 Base-Backbone interact. energy: -3.283 local terms energy: -249.902584 where: bonds (distance) C4'-P energy: -52.518 bonds (distance) P-C4' energy: -51.174 flat angles C4'-P-C4' energy: -55.182 flat angles P-C4'-P energy: -42.524 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -921.919064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.919064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.519064 (E_RNA) where: Base-Base interactions energy: -524.463 where: short stacking energy: -220.143 Base-Backbone interact. energy: -1.183 local terms energy: -237.872636 where: bonds (distance) C4'-P energy: -56.858 bonds (distance) P-C4' energy: -48.365 flat angles C4'-P-C4' energy: -54.944 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -52.380 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -922.606871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.606871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.206871 (E_RNA) where: Base-Base interactions energy: -518.559 where: short stacking energy: -218.151 Base-Backbone interact. energy: 3.444 local terms energy: -240.092452 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -53.355 flat angles C4'-P-C4' energy: -49.703 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -55.171 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -894.583882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.583882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.983882 (E_RNA) where: Base-Base interactions energy: -511.309 where: short stacking energy: -184.103 Base-Backbone interact. energy: -0.658 local terms energy: -208.016997 where: bonds (distance) C4'-P energy: -48.398 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -51.276 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -40.416 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -774.277218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.277218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.877218 (E_RNA) where: Base-Base interactions energy: -468.199 where: short stacking energy: -203.442 Base-Backbone interact. energy: -0.514 local terms energy: -210.164227 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -46.222 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: -95.400 (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: 49 Temperature: 1.350000 Total energy: -604.455131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.455131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.255131 (E_RNA) where: Base-Base interactions energy: -312.366 where: short stacking energy: -130.996 Base-Backbone interact. energy: 0.638 local terms energy: -186.527450 where: bonds (distance) C4'-P energy: -48.840 bonds (distance) P-C4' energy: -40.992 flat angles C4'-P-C4' energy: -48.635 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -16.377 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1114.675128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.675128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.275128 (E_RNA) where: Base-Base interactions energy: -652.519 where: short stacking energy: -269.716 Base-Backbone interact. energy: 2.066 local terms energy: -287.822441 where: bonds (distance) C4'-P energy: -53.559 bonds (distance) P-C4' energy: -54.423 flat angles C4'-P-C4' energy: -60.816 flat angles P-C4'-P energy: -45.824 tors. eta vs tors. theta energy: -73.200 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1052.305061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.305061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.705061 (E_RNA) where: Base-Base interactions energy: -615.785 where: short stacking energy: -251.077 Base-Backbone interact. energy: -1.912 local terms energy: -260.008299 where: bonds (distance) C4'-P energy: -49.582 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -60.574 flat angles P-C4'-P energy: -41.574 tors. eta vs tors. theta energy: -62.995 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1030.768903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.768903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.168903 (E_RNA) where: Base-Base interactions energy: -593.630 where: short stacking energy: -248.326 Base-Backbone interact. energy: -1.575 local terms energy: -260.963644 where: bonds (distance) C4'-P energy: -55.409 bonds (distance) P-C4' energy: -54.027 flat angles C4'-P-C4' energy: -51.204 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -66.397 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1025.943619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.943619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.543619 (E_RNA) where: Base-Base interactions energy: -606.565 where: short stacking energy: -234.936 Base-Backbone interact. energy: -1.895 local terms energy: -250.083230 where: bonds (distance) C4'-P energy: -56.028 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -56.229 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -63.784 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -988.422624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.422624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.422624 (E_RNA) where: Base-Base interactions energy: -597.859 where: short stacking energy: -228.313 Base-Backbone interact. energy: -0.427 local terms energy: -237.136696 where: bonds (distance) C4'-P energy: -50.826 bonds (distance) P-C4' energy: -59.212 flat angles C4'-P-C4' energy: -55.345 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -60.114 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -930.208935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.208935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.608935 (E_RNA) where: Base-Base interactions energy: -543.635 where: short stacking energy: -208.439 Base-Backbone interact. energy: 3.839 local terms energy: -224.812946 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -52.403 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -57.182 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -925.289704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.289704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.489704 (E_RNA) where: Base-Base interactions energy: -524.291 where: short stacking energy: -214.763 Base-Backbone interact. energy: -3.559 local terms energy: -224.640182 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -47.105 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -54.558 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -893.330191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.330191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.130191 (E_RNA) where: Base-Base interactions energy: -504.802 where: short stacking energy: -202.746 Base-Backbone interact. energy: -2.078 local terms energy: -217.249489 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -61.006 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -737.209399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.209399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.209399 (E_RNA) where: Base-Base interactions energy: -435.423 where: short stacking energy: -164.898 Base-Backbone interact. energy: -1.651 local terms energy: -201.134949 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -46.763 flat angles C4'-P-C4' energy: -44.864 flat angles P-C4'-P energy: -35.697 tors. eta vs tors. theta energy: -41.037 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -599.012384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.012384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.012384 (E_RNA) where: Base-Base interactions energy: -322.672 where: short stacking energy: -132.044 Base-Backbone interact. energy: -0.380 local terms energy: -167.960827 where: bonds (distance) C4'-P energy: -42.660 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -20.323 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1123.702543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.702543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.302543 (E_RNA) where: Base-Base interactions energy: -667.433 where: short stacking energy: -272.574 Base-Backbone interact. energy: 2.668 local terms energy: -282.537131 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -60.397 flat angles C4'-P-C4' energy: -54.933 flat angles P-C4'-P energy: -44.261 tors. eta vs tors. theta energy: -76.605 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1060.944048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.944048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.544048 (E_RNA) where: Base-Base interactions energy: -607.813 where: short stacking energy: -233.821 Base-Backbone interact. energy: 1.370 local terms energy: -278.101802 where: bonds (distance) C4'-P energy: -54.509 bonds (distance) P-C4' energy: -53.079 flat angles C4'-P-C4' energy: -62.028 flat angles P-C4'-P energy: -40.187 tors. eta vs tors. theta energy: -68.299 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1035.019045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.019045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.019045 (E_RNA) where: Base-Base interactions energy: -606.470 where: short stacking energy: -240.127 Base-Backbone interact. energy: 0.116 local terms energy: -248.665405 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -58.392 flat angles C4'-P-C4' energy: -49.343 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -66.055 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1025.182036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.182036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.382036 (E_RNA) where: Base-Base interactions energy: -616.160 where: short stacking energy: -245.041 Base-Backbone interact. energy: -0.389 local terms energy: -253.832775 where: bonds (distance) C4'-P energy: -52.560 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -47.961 flat angles P-C4'-P energy: -46.757 tors. eta vs tors. theta energy: -63.736 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -986.174657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.174657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.974657 (E_RNA) where: Base-Base interactions energy: -554.333 where: short stacking energy: -220.866 Base-Backbone interact. energy: -0.985 local terms energy: -252.656456 where: bonds (distance) C4'-P energy: -51.530 bonds (distance) P-C4' energy: -49.617 flat angles C4'-P-C4' energy: -54.059 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -69.025 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -941.298679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.298679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.698679 (E_RNA) where: Base-Base interactions energy: -552.577 where: short stacking energy: -231.898 Base-Backbone interact. energy: -0.708 local terms energy: -222.414015 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -47.597 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -60.903 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -937.943549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.943549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.543549 (E_RNA) where: Base-Base interactions energy: -536.865 where: short stacking energy: -202.389 Base-Backbone interact. energy: -1.948 local terms energy: -231.730303 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -52.879 flat angles C4'-P-C4' energy: -46.722 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -58.078 Dist. restrs. and SS energy: -167.400 (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: 51 Temperature: 1.250000 Total energy: -932.915631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.915631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.715631 (E_RNA) where: Base-Base interactions energy: -510.576 where: short stacking energy: -206.551 Base-Backbone interact. energy: 0.355 local terms energy: -244.494611 where: bonds (distance) C4'-P energy: -55.146 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -51.592 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -57.953 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -713.152141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.152141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.352141 (E_RNA) where: Base-Base interactions energy: -394.400 where: short stacking energy: -152.921 Base-Backbone interact. energy: 2.223 local terms energy: -211.175026 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -60.242 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -39.347 Dist. restrs. and SS energy: -109.800 (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: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -638.847294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.847294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.847294 (E_RNA) where: Base-Base interactions energy: -352.429 where: short stacking energy: -141.039 Base-Backbone interact. energy: 2.710 local terms energy: -172.128153 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -22.240 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1096.974373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.974373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.574373 (E_RNA) where: Base-Base interactions energy: -648.390 where: short stacking energy: -263.815 Base-Backbone interact. energy: -0.706 local terms energy: -271.478343 where: bonds (distance) C4'-P energy: -51.903 bonds (distance) P-C4' energy: -51.361 flat angles C4'-P-C4' energy: -60.757 flat angles P-C4'-P energy: -37.015 tors. eta vs tors. theta energy: -70.443 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1096.600398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.600398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.400398 (E_RNA) where: Base-Base interactions energy: -643.876 where: short stacking energy: -256.680 Base-Backbone interact. energy: 2.523 local terms energy: -277.047896 where: bonds (distance) C4'-P energy: -57.359 bonds (distance) P-C4' energy: -51.305 flat angles C4'-P-C4' energy: -54.594 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -77.773 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1047.036293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.036293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.636293 (E_RNA) where: Base-Base interactions energy: -611.063 where: short stacking energy: -241.682 Base-Backbone interact. energy: -4.636 local terms energy: -263.937471 where: bonds (distance) C4'-P energy: -53.165 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -55.766 flat angles P-C4'-P energy: -36.118 tors. eta vs tors. theta energy: -67.246 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1007.589023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.589023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.389023 (E_RNA) where: Base-Base interactions energy: -594.954 where: short stacking energy: -221.805 Base-Backbone interact. energy: -2.001 local terms energy: -250.434325 where: bonds (distance) C4'-P energy: -55.404 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -53.084 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -58.784 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1011.959513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.959513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.359513 (E_RNA) where: Base-Base interactions energy: -585.648 where: short stacking energy: -227.987 Base-Backbone interact. energy: -1.644 local terms energy: -250.067583 where: bonds (distance) C4'-P energy: -44.434 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -56.556 flat angles P-C4'-P energy: -44.265 tors. eta vs tors. theta energy: -59.514 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -936.436852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.436852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.236852 (E_RNA) where: Base-Base interactions energy: -540.451 where: short stacking energy: -211.430 Base-Backbone interact. energy: -0.977 local terms energy: -234.808264 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -52.717 flat angles C4'-P-C4' energy: -56.183 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -54.977 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -936.630472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.630472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.230472 (E_RNA) where: Base-Base interactions energy: -520.738 where: short stacking energy: -205.547 Base-Backbone interact. energy: -0.495 local terms energy: -238.997067 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -48.976 flat angles C4'-P-C4' energy: -56.790 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -56.459 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -901.436777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.436777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.436777 (E_RNA) where: Base-Base interactions energy: -523.174 where: short stacking energy: -209.641 Base-Backbone interact. energy: 1.147 local terms energy: -208.409964 where: bonds (distance) C4'-P energy: -36.476 bonds (distance) P-C4' energy: -47.441 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -55.895 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -770.930026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.930026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.330026 (E_RNA) where: Base-Base interactions energy: -457.258 where: short stacking energy: -190.651 Base-Backbone interact. energy: -1.556 local terms energy: -200.516552 where: bonds (distance) C4'-P energy: -37.361 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -49.065 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: -111.600 (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: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -659.031155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.031155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.231155 (E_RNA) where: Base-Base interactions energy: -367.911 where: short stacking energy: -153.186 Base-Backbone interact. energy: -0.718 local terms energy: -171.602008 where: bonds (distance) C4'-P energy: -37.216 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1088.768708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.768708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.568708 (E_RNA) where: Base-Base interactions energy: -629.553 where: short stacking energy: -258.690 Base-Backbone interact. energy: -0.197 local terms energy: -280.819034 where: bonds (distance) C4'-P energy: -52.836 bonds (distance) P-C4' energy: -56.699 flat angles C4'-P-C4' energy: -66.259 flat angles P-C4'-P energy: -34.526 tors. eta vs tors. theta energy: -70.499 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1112.745938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.745938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.345938 (E_RNA) where: Base-Base interactions energy: -644.190 where: short stacking energy: -261.303 Base-Backbone interact. energy: -0.795 local terms energy: -291.360805 where: bonds (distance) C4'-P energy: -57.557 bonds (distance) P-C4' energy: -60.316 flat angles C4'-P-C4' energy: -61.752 flat angles P-C4'-P energy: -42.597 tors. eta vs tors. theta energy: -69.140 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1042.137300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.137300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.537300 (E_RNA) where: Base-Base interactions energy: -588.030 where: short stacking energy: -229.522 Base-Backbone interact. energy: 1.372 local terms energy: -280.879859 where: bonds (distance) C4'-P energy: -51.004 bonds (distance) P-C4' energy: -54.514 flat angles C4'-P-C4' energy: -63.880 flat angles P-C4'-P energy: -41.447 tors. eta vs tors. theta energy: -70.034 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1001.051721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.051721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.851721 (E_RNA) where: Base-Base interactions energy: -563.264 where: short stacking energy: -211.820 Base-Backbone interact. energy: -1.765 local terms energy: -257.823274 where: bonds (distance) C4'-P energy: -47.751 bonds (distance) P-C4' energy: -53.196 flat angles C4'-P-C4' energy: -61.211 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -61.423 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -996.172106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.172106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.572106 (E_RNA) where: Base-Base interactions energy: -582.985 where: short stacking energy: -244.618 Base-Backbone interact. energy: -0.041 local terms energy: -256.546083 where: bonds (distance) C4'-P energy: -55.395 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -57.826 flat angles P-C4'-P energy: -37.226 tors. eta vs tors. theta energy: -61.321 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -947.673338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.673338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.873338 (E_RNA) where: Base-Base interactions energy: -540.164 where: short stacking energy: -215.432 Base-Backbone interact. energy: -1.588 local terms energy: -242.121143 where: bonds (distance) C4'-P energy: -50.751 bonds (distance) P-C4' energy: -50.800 flat angles C4'-P-C4' energy: -46.416 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -62.692 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -935.775467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.775467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.175467 (E_RNA) where: Base-Base interactions energy: -532.472 where: short stacking energy: -202.813 Base-Backbone interact. energy: 1.192 local terms energy: -229.895377 where: bonds (distance) C4'-P energy: -46.365 bonds (distance) P-C4' energy: -49.839 flat angles C4'-P-C4' energy: -47.164 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -57.998 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -940.273359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.273359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.273359 (E_RNA) where: Base-Base interactions energy: -527.736 where: short stacking energy: -191.151 Base-Backbone interact. energy: 1.324 local terms energy: -233.860826 where: bonds (distance) C4'-P energy: -54.426 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -51.426 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -60.183 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -725.321679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.321679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.121679 (E_RNA) where: Base-Base interactions energy: -418.066 where: short stacking energy: -168.722 Base-Backbone interact. energy: 0.536 local terms energy: -192.591191 where: bonds (distance) C4'-P energy: -37.343 bonds (distance) P-C4' energy: -40.937 flat angles C4'-P-C4' energy: -46.801 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -40.204 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -691.533558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.533558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.733558 (E_RNA) where: Base-Base interactions energy: -386.701 where: short stacking energy: -153.635 Base-Backbone interact. energy: 0.813 local terms energy: -177.845321 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -31.847 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1096.625829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.625829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.625829 (E_RNA) where: Base-Base interactions energy: -644.926 where: short stacking energy: -256.433 Base-Backbone interact. energy: 3.353 local terms energy: -275.053388 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -60.920 flat angles C4'-P-C4' energy: -61.354 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -72.440 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1078.646193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.646193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.446193 (E_RNA) where: Base-Base interactions energy: -623.130 where: short stacking energy: -260.279 Base-Backbone interact. energy: -0.958 local terms energy: -276.359055 where: bonds (distance) C4'-P energy: -54.711 bonds (distance) P-C4' energy: -51.973 flat angles C4'-P-C4' energy: -63.378 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -70.070 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1055.870289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.870289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.670289 (E_RNA) where: Base-Base interactions energy: -614.984 where: short stacking energy: -252.274 Base-Backbone interact. energy: -0.676 local terms energy: -262.010256 where: bonds (distance) C4'-P energy: -57.269 bonds (distance) P-C4' energy: -51.721 flat angles C4'-P-C4' energy: -57.085 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -68.415 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1028.425377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.425377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.225377 (E_RNA) where: Base-Base interactions energy: -583.247 where: short stacking energy: -228.737 Base-Backbone interact. energy: 0.106 local terms energy: -267.084559 where: bonds (distance) C4'-P energy: -58.183 bonds (distance) P-C4' energy: -52.732 flat angles C4'-P-C4' energy: -55.673 flat angles P-C4'-P energy: -40.125 tors. eta vs tors. theta energy: -60.371 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -978.685388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.685388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.685388 (E_RNA) where: Base-Base interactions energy: -570.902 where: short stacking energy: -215.551 Base-Backbone interact. energy: 1.452 local terms energy: -229.235087 where: bonds (distance) C4'-P energy: -49.443 bonds (distance) P-C4' energy: -49.690 flat angles C4'-P-C4' energy: -53.488 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -55.844 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -954.369823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.369823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.569823 (E_RNA) where: Base-Base interactions energy: -540.240 where: short stacking energy: -214.137 Base-Backbone interact. energy: 3.112 local terms energy: -262.442519 where: bonds (distance) C4'-P energy: -55.851 bonds (distance) P-C4' energy: -55.008 flat angles C4'-P-C4' energy: -64.182 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -57.412 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -965.212749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.212749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.012749 (E_RNA) where: Base-Base interactions energy: -543.657 where: short stacking energy: -213.105 Base-Backbone interact. energy: 0.658 local terms energy: -244.014089 where: bonds (distance) C4'-P energy: -51.652 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -59.366 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -62.647 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -899.456544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.456544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.056544 (E_RNA) where: Base-Base interactions energy: -509.366 where: short stacking energy: -196.350 Base-Backbone interact. energy: -0.829 local terms energy: -212.861147 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -56.654 flat angles C4'-P-C4' energy: -48.783 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -42.827 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -722.319480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.319480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.319480 (E_RNA) where: Base-Base interactions energy: -414.155 where: short stacking energy: -166.701 Base-Backbone interact. energy: 0.324 local terms energy: -200.488070 where: bonds (distance) C4'-P energy: -54.143 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -37.914 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -40.020 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -735.615505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.615505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.615505 (E_RNA) where: Base-Base interactions energy: -394.529 where: short stacking energy: -153.626 Base-Backbone interact. energy: -1.368 local terms energy: -204.719054 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -43.549 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1103.774521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.774521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.774521 (E_RNA) where: Base-Base interactions energy: -639.900 where: short stacking energy: -251.277 Base-Backbone interact. energy: -0.722 local terms energy: -283.151905 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -56.135 flat angles C4'-P-C4' energy: -58.120 flat angles P-C4'-P energy: -44.577 tors. eta vs tors. theta energy: -76.072 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1106.431715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.431715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.831715 (E_RNA) where: Base-Base interactions energy: -647.422 where: short stacking energy: -276.047 Base-Backbone interact. energy: -0.141 local terms energy: -284.269043 where: bonds (distance) C4'-P energy: -60.083 bonds (distance) P-C4' energy: -49.635 flat angles C4'-P-C4' energy: -54.173 flat angles P-C4'-P energy: -42.050 tors. eta vs tors. theta energy: -78.329 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1055.743044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.743044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.943044 (E_RNA) where: Base-Base interactions energy: -616.235 where: short stacking energy: -251.310 Base-Backbone interact. energy: -2.106 local terms energy: -264.601869 where: bonds (distance) C4'-P energy: -48.860 bonds (distance) P-C4' energy: -50.758 flat angles C4'-P-C4' energy: -58.728 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -72.151 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1038.402651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.402651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.002651 (E_RNA) where: Base-Base interactions energy: -599.963 where: short stacking energy: -237.101 Base-Backbone interact. energy: -2.009 local terms energy: -260.030621 where: bonds (distance) C4'-P energy: -46.587 bonds (distance) P-C4' energy: -52.175 flat angles C4'-P-C4' energy: -56.799 flat angles P-C4'-P energy: -42.598 tors. eta vs tors. theta energy: -61.872 Dist. restrs. and SS energy: -176.400 (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: 55 Temperature: 1.100000 Total energy: -1011.001552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.001552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.401552 (E_RNA) where: Base-Base interactions energy: -597.285 where: short stacking energy: -238.605 Base-Backbone interact. energy: 0.225 local terms energy: -239.342024 where: bonds (distance) C4'-P energy: -51.003 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -49.359 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -66.363 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -970.350551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.350551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.950551 (E_RNA) where: Base-Base interactions energy: -571.362 where: short stacking energy: -211.976 Base-Backbone interact. energy: -0.958 local terms energy: -221.630721 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -51.788 flat angles C4'-P-C4' energy: -50.459 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -56.549 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -927.099771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.099771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.299771 (E_RNA) where: Base-Base interactions energy: -545.589 where: short stacking energy: -204.605 Base-Backbone interact. energy: -0.931 local terms energy: -225.780269 where: bonds (distance) C4'-P energy: -33.026 bonds (distance) P-C4' energy: -53.593 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -36.853 tors. eta vs tors. theta energy: -56.387 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -956.998401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.998401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.798401 (E_RNA) where: Base-Base interactions energy: -562.551 where: short stacking energy: -215.465 Base-Backbone interact. energy: 0.348 local terms energy: -225.595656 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -49.008 flat angles C4'-P-C4' energy: -57.372 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -59.476 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -729.342364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.342364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.742364 (E_RNA) where: Base-Base interactions energy: -404.737 where: short stacking energy: -166.991 Base-Backbone interact. energy: -0.102 local terms energy: -212.903444 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -46.666 flat angles P-C4'-P energy: -39.214 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: -111.600 (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: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -688.795889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.795889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.395889 (E_RNA) where: Base-Base interactions energy: -358.141 where: short stacking energy: -140.997 Base-Backbone interact. energy: -0.058 local terms energy: -199.197118 where: bonds (distance) C4'-P energy: -49.238 bonds (distance) P-C4' energy: -40.386 flat angles C4'-P-C4' energy: -52.573 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -23.754 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1125.572579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.572579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.372579 (E_RNA) where: Base-Base interactions energy: -663.740 where: short stacking energy: -279.905 Base-Backbone interact. energy: 0.011 local terms energy: -283.643621 where: bonds (distance) C4'-P energy: -48.338 bonds (distance) P-C4' energy: -54.880 flat angles C4'-P-C4' energy: -63.616 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -79.258 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1094.976236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.976236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.576236 (E_RNA) where: Base-Base interactions energy: -625.199 where: short stacking energy: -248.862 Base-Backbone interact. energy: -0.195 local terms energy: -293.181616 where: bonds (distance) C4'-P energy: -56.171 bonds (distance) P-C4' energy: -53.680 flat angles C4'-P-C4' energy: -66.115 flat angles P-C4'-P energy: -44.985 tors. eta vs tors. theta energy: -72.230 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1054.572743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.572743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.372743 (E_RNA) where: Base-Base interactions energy: -623.214 where: short stacking energy: -259.549 Base-Backbone interact. energy: -1.555 local terms energy: -260.603184 where: bonds (distance) C4'-P energy: -44.955 bonds (distance) P-C4' energy: -54.717 flat angles C4'-P-C4' energy: -53.280 flat angles P-C4'-P energy: -40.392 tors. eta vs tors. theta energy: -67.259 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1015.371104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.371104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.971104 (E_RNA) where: Base-Base interactions energy: -589.165 where: short stacking energy: -230.168 Base-Backbone interact. energy: 2.743 local terms energy: -252.549354 where: bonds (distance) C4'-P energy: -51.212 bonds (distance) P-C4' energy: -51.162 flat angles C4'-P-C4' energy: -58.303 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -59.807 Dist. restrs. and SS energy: -176.400 (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: 56 Temperature: 1.100000 Total energy: -1015.748578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.748578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.348578 (E_RNA) where: Base-Base interactions energy: -596.479 where: short stacking energy: -246.685 Base-Backbone interact. energy: 0.799 local terms energy: -243.669206 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -52.576 flat angles P-C4'-P energy: -44.305 tors. eta vs tors. theta energy: -69.858 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -978.575589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.575589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.975589 (E_RNA) where: Base-Base interactions energy: -545.405 where: short stacking energy: -229.843 Base-Backbone interact. energy: 1.390 local terms energy: -259.960615 where: bonds (distance) C4'-P energy: -45.701 bonds (distance) P-C4' energy: -55.541 flat angles C4'-P-C4' energy: -57.588 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -70.420 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -974.240112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.240112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.040112 (E_RNA) where: Base-Base interactions energy: -547.767 where: short stacking energy: -225.966 Base-Backbone interact. energy: -1.363 local terms energy: -246.909252 where: bonds (distance) C4'-P energy: -53.005 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -53.659 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -64.905 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -906.444970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.444970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.844970 (E_RNA) where: Base-Base interactions energy: -523.282 where: short stacking energy: -189.834 Base-Backbone interact. energy: 1.796 local terms energy: -228.359726 where: bonds (distance) C4'-P energy: -47.418 bonds (distance) P-C4' energy: -52.067 flat angles C4'-P-C4' energy: -50.794 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -715.974203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.974203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.574203 (E_RNA) where: Base-Base interactions energy: -388.007 where: short stacking energy: -169.983 Base-Backbone interact. energy: 0.079 local terms energy: -205.646462 where: bonds (distance) C4'-P energy: -46.509 bonds (distance) P-C4' energy: -45.023 flat angles C4'-P-C4' energy: -46.426 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -688.276928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.276928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.676928 (E_RNA) where: Base-Base interactions energy: -393.567 where: short stacking energy: -152.430 Base-Backbone interact. energy: 0.142 local terms energy: -174.252245 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -39.489 flat angles C4'-P-C4' energy: -43.509 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -33.912 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1117.311027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.311027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.911027 (E_RNA) where: Base-Base interactions energy: -652.103 where: short stacking energy: -282.148 Base-Backbone interact. energy: -0.830 local terms energy: -287.977920 where: bonds (distance) C4'-P energy: -53.588 bonds (distance) P-C4' energy: -54.763 flat angles C4'-P-C4' energy: -55.309 flat angles P-C4'-P energy: -41.746 tors. eta vs tors. theta energy: -82.573 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1067.760445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.760445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.360445 (E_RNA) where: Base-Base interactions energy: -626.839 where: short stacking energy: -243.271 Base-Backbone interact. energy: -1.513 local terms energy: -263.008474 where: bonds (distance) C4'-P energy: -50.932 bonds (distance) P-C4' energy: -54.490 flat angles C4'-P-C4' energy: -60.236 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -65.389 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1073.160807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.160807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.960807 (E_RNA) where: Base-Base interactions energy: -608.664 where: short stacking energy: -240.593 Base-Backbone interact. energy: -0.301 local terms energy: -285.996111 where: bonds (distance) C4'-P energy: -59.241 bonds (distance) P-C4' energy: -54.341 flat angles C4'-P-C4' energy: -62.307 flat angles P-C4'-P energy: -42.087 tors. eta vs tors. theta energy: -68.020 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1014.431268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.431268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.831268 (E_RNA) where: Base-Base interactions energy: -588.999 where: short stacking energy: -219.662 Base-Backbone interact. energy: -0.345 local terms energy: -250.487715 where: bonds (distance) C4'-P energy: -52.514 bonds (distance) P-C4' energy: -50.541 flat angles C4'-P-C4' energy: -57.512 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -60.714 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1014.059106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.059106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.859106 (E_RNA) where: Base-Base interactions energy: -587.479 where: short stacking energy: -231.633 Base-Backbone interact. energy: -0.254 local terms energy: -248.125628 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -53.693 flat angles C4'-P-C4' energy: -57.034 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -65.841 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -949.802921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.802921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.602921 (E_RNA) where: Base-Base interactions energy: -538.349 where: short stacking energy: -214.394 Base-Backbone interact. energy: -0.377 local terms energy: -232.876941 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -53.863 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -37.555 tors. eta vs tors. theta energy: -57.081 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -964.883586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.883586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.483586 (E_RNA) where: Base-Base interactions energy: -544.693 where: short stacking energy: -209.866 Base-Backbone interact. energy: -1.067 local terms energy: -242.723204 where: bonds (distance) C4'-P energy: -53.368 bonds (distance) P-C4' energy: -52.470 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -59.715 Dist. restrs. and SS energy: -176.400 (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: 57 Temperature: 1.250000 Total energy: -884.907066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.907066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.507066 (E_RNA) where: Base-Base interactions energy: -512.374 where: short stacking energy: -182.275 Base-Backbone interact. energy: -1.222 local terms energy: -212.911630 where: bonds (distance) C4'-P energy: -43.798 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -54.244 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -733.599198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.599198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.399198 (E_RNA) where: Base-Base interactions energy: -393.275 where: short stacking energy: -133.865 Base-Backbone interact. energy: 0.768 local terms energy: -198.892118 where: bonds (distance) C4'-P energy: -33.535 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -56.918 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -29.031 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -686.921724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.921724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.321724 (E_RNA) where: Base-Base interactions energy: -368.613 where: short stacking energy: -161.622 Base-Backbone interact. energy: -1.276 local terms energy: -196.432486 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -48.965 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -39.575 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1118.154461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.154461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.154461 (E_RNA) where: Base-Base interactions energy: -646.476 where: short stacking energy: -257.987 Base-Backbone interact. energy: -0.156 local terms energy: -291.522945 where: bonds (distance) C4'-P energy: -52.551 bonds (distance) P-C4' energy: -56.432 flat angles C4'-P-C4' energy: -61.129 flat angles P-C4'-P energy: -46.631 tors. eta vs tors. theta energy: -74.780 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1065.059143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.059143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.259143 (E_RNA) where: Base-Base interactions energy: -609.853 where: short stacking energy: -243.052 Base-Backbone interact. energy: -1.428 local terms energy: -280.977905 where: bonds (distance) C4'-P energy: -56.581 bonds (distance) P-C4' energy: -60.951 flat angles C4'-P-C4' energy: -56.406 flat angles P-C4'-P energy: -37.514 tors. eta vs tors. theta energy: -69.525 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1099.688584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.688584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.488584 (E_RNA) where: Base-Base interactions energy: -647.285 where: short stacking energy: -267.022 Base-Backbone interact. energy: 1.778 local terms energy: -275.981796 where: bonds (distance) C4'-P energy: -52.693 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -56.398 flat angles P-C4'-P energy: -42.522 tors. eta vs tors. theta energy: -78.363 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1019.677572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.677572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.477572 (E_RNA) where: Base-Base interactions energy: -581.984 where: short stacking energy: -231.577 Base-Backbone interact. energy: -1.431 local terms energy: -258.062587 where: bonds (distance) C4'-P energy: -50.594 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -54.695 flat angles P-C4'-P energy: -45.694 tors. eta vs tors. theta energy: -62.727 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1029.049121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.049121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.249121 (E_RNA) where: Base-Base interactions energy: -592.122 where: short stacking energy: -241.070 Base-Backbone interact. energy: -1.753 local terms energy: -262.373598 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -56.921 flat angles C4'-P-C4' energy: -59.475 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -65.364 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -975.167647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.167647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.167647 (E_RNA) where: Base-Base interactions energy: -549.621 where: short stacking energy: -224.358 Base-Backbone interact. energy: -0.278 local terms energy: -254.268625 where: bonds (distance) C4'-P energy: -55.550 bonds (distance) P-C4' energy: -53.467 flat angles C4'-P-C4' energy: -52.912 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -60.914 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -982.029265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.029265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.629265 (E_RNA) where: Base-Base interactions energy: -545.289 where: short stacking energy: -213.000 Base-Backbone interact. energy: -1.644 local terms energy: -258.696459 where: bonds (distance) C4'-P energy: -57.507 bonds (distance) P-C4' energy: -56.604 flat angles C4'-P-C4' energy: -47.708 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -64.844 Dist. restrs. and SS energy: -176.400 (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: 58 Temperature: 1.250000 Total energy: -869.567104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.567104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.767104 (E_RNA) where: Base-Base interactions energy: -502.420 where: short stacking energy: -189.875 Base-Backbone interact. energy: -1.593 local terms energy: -210.753913 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -711.040852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.040852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.240852 (E_RNA) where: Base-Base interactions energy: -390.527 where: short stacking energy: -153.166 Base-Backbone interact. energy: 0.722 local terms energy: -193.435407 where: bonds (distance) C4'-P energy: -52.156 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -29.824 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -723.235670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.235670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.635670 (E_RNA) where: Base-Base interactions energy: -380.905 where: short stacking energy: -162.033 Base-Backbone interact. energy: -0.789 local terms energy: -211.941631 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -53.161 flat angles P-C4'-P energy: -37.955 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1132.943080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.943080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.743080 (E_RNA) where: Base-Base interactions energy: -666.019 where: short stacking energy: -279.473 Base-Backbone interact. energy: -0.376 local terms energy: -288.348013 where: bonds (distance) C4'-P energy: -54.881 bonds (distance) P-C4' energy: -52.097 flat angles C4'-P-C4' energy: -55.193 flat angles P-C4'-P energy: -46.817 tors. eta vs tors. theta energy: -79.360 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1094.154891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.154891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.154891 (E_RNA) where: Base-Base interactions energy: -635.306 where: short stacking energy: -252.234 Base-Backbone interact. energy: -0.738 local terms energy: -278.110806 where: bonds (distance) C4'-P energy: -53.117 bonds (distance) P-C4' energy: -54.111 flat angles C4'-P-C4' energy: -53.662 flat angles P-C4'-P energy: -47.970 tors. eta vs tors. theta energy: -69.251 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1069.224808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.224808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.224808 (E_RNA) where: Base-Base interactions energy: -625.324 where: short stacking energy: -265.282 Base-Backbone interact. energy: 0.633 local terms energy: -264.533891 where: bonds (distance) C4'-P energy: -50.011 bonds (distance) P-C4' energy: -35.980 flat angles C4'-P-C4' energy: -63.383 flat angles P-C4'-P energy: -41.800 tors. eta vs tors. theta energy: -73.360 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1042.663428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.663428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.263428 (E_RNA) where: Base-Base interactions energy: -591.738 where: short stacking energy: -244.298 Base-Backbone interact. energy: -0.894 local terms energy: -273.631422 where: bonds (distance) C4'-P energy: -49.972 bonds (distance) P-C4' energy: -55.381 flat angles C4'-P-C4' energy: -53.655 flat angles P-C4'-P energy: -46.064 tors. eta vs tors. theta energy: -68.559 Dist. restrs. and SS energy: -176.400 (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: 59 Temperature: 1.100000 Total energy: -1046.669654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.669654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.069654 (E_RNA) where: Base-Base interactions energy: -629.980 where: short stacking energy: -247.010 Base-Backbone interact. energy: -0.440 local terms energy: -241.649633 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -56.505 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -65.143 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -983.584435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.584435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.784435 (E_RNA) where: Base-Base interactions energy: -546.265 where: short stacking energy: -215.316 Base-Backbone interact. energy: -1.422 local terms energy: -263.097916 where: bonds (distance) C4'-P energy: -56.601 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -59.525 flat angles P-C4'-P energy: -35.598 tors. eta vs tors. theta energy: -60.568 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -968.672164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.672164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.872164 (E_RNA) where: Base-Base interactions energy: -547.603 where: short stacking energy: -219.660 Base-Backbone interact. energy: 3.374 local terms energy: -251.642772 where: bonds (distance) C4'-P energy: -58.339 bonds (distance) P-C4' energy: -49.577 flat angles C4'-P-C4' energy: -47.280 flat angles P-C4'-P energy: -40.851 tors. eta vs tors. theta energy: -55.597 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -872.625318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.625318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.625318 (E_RNA) where: Base-Base interactions energy: -498.482 where: short stacking energy: -190.790 Base-Backbone interact. energy: -0.170 local terms energy: -220.973110 where: bonds (distance) C4'-P energy: -40.017 bonds (distance) P-C4' energy: -40.709 flat angles C4'-P-C4' energy: -53.448 flat angles P-C4'-P energy: -39.323 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -800.580646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.580646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.380646 (E_RNA) where: Base-Base interactions energy: -436.593 where: short stacking energy: -154.935 Base-Backbone interact. energy: -0.441 local terms energy: -212.345834 where: bonds (distance) C4'-P energy: -47.972 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -53.604 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -43.112 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -685.788012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.788012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.988012 (E_RNA) where: Base-Base interactions energy: -378.899 where: short stacking energy: -152.032 Base-Backbone interact. energy: -2.035 local terms energy: -177.054257 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -45.734 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -34.992 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1137.109694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.109694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.109694 (E_RNA) where: Base-Base interactions energy: -660.087 where: short stacking energy: -280.419 Base-Backbone interact. energy: -1.665 local terms energy: -295.357754 where: bonds (distance) C4'-P energy: -49.477 bonds (distance) P-C4' energy: -55.138 flat angles C4'-P-C4' energy: -66.991 flat angles P-C4'-P energy: -42.672 tors. eta vs tors. theta energy: -81.080 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1105.218195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.218195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.218195 (E_RNA) where: Base-Base interactions energy: -630.334 where: short stacking energy: -258.900 Base-Backbone interact. energy: -0.550 local terms energy: -294.334794 where: bonds (distance) C4'-P energy: -54.116 bonds (distance) P-C4' energy: -56.873 flat angles C4'-P-C4' energy: -62.361 flat angles P-C4'-P energy: -45.910 tors. eta vs tors. theta energy: -75.075 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1059.704429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.704429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.104429 (E_RNA) where: Base-Base interactions energy: -618.343 where: short stacking energy: -245.544 Base-Backbone interact. energy: -0.542 local terms energy: -266.219756 where: bonds (distance) C4'-P energy: -47.905 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -63.591 flat angles P-C4'-P energy: -44.003 tors. eta vs tors. theta energy: -66.024 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1034.533040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.533040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.533040 (E_RNA) where: Base-Base interactions energy: -597.103 where: short stacking energy: -232.560 Base-Backbone interact. energy: -1.390 local terms energy: -256.039928 where: bonds (distance) C4'-P energy: -54.302 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -57.845 flat angles P-C4'-P energy: -37.402 tors. eta vs tors. theta energy: -63.196 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1033.251678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.251678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.451678 (E_RNA) where: Base-Base interactions energy: -626.642 where: short stacking energy: -262.944 Base-Backbone interact. energy: 3.097 local terms energy: -236.906181 where: bonds (distance) C4'-P energy: -33.035 bonds (distance) P-C4' energy: -43.687 flat angles C4'-P-C4' energy: -58.787 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -70.836 Dist. restrs. and SS energy: -172.800 (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: 60 Temperature: 1.150000 Total energy: -953.333377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.333377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.133377 (E_RNA) where: Base-Base interactions energy: -552.394 where: short stacking energy: -215.559 Base-Backbone interact. energy: -2.213 local terms energy: -229.527189 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -33.835 flat angles C4'-P-C4' energy: -51.545 flat angles P-C4'-P energy: -42.731 tors. eta vs tors. theta energy: -57.352 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -949.706029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.706029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.106029 (E_RNA) where: Base-Base interactions energy: -558.095 where: short stacking energy: -208.761 Base-Backbone interact. energy: 0.627 local terms energy: -217.638919 where: bonds (distance) C4'-P energy: -52.357 bonds (distance) P-C4' energy: -36.234 flat angles C4'-P-C4' energy: -46.739 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -55.444 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -880.389244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.389244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.389244 (E_RNA) where: Base-Base interactions energy: -499.323 where: short stacking energy: -185.811 Base-Backbone interact. energy: 1.281 local terms energy: -229.347280 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -55.171 flat angles P-C4'-P energy: -36.898 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -732.677516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.677516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.077516 (E_RNA) where: Base-Base interactions energy: -413.091 where: short stacking energy: -179.526 Base-Backbone interact. energy: -1.275 local terms energy: -188.711516 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -35.895 flat angles C4'-P-C4' energy: -42.839 flat angles P-C4'-P energy: -37.508 tors. eta vs tors. theta energy: -44.197 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -759.162796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.162796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.762796 (E_RNA) where: Base-Base interactions energy: -407.785 where: short stacking energy: -156.335 Base-Backbone interact. energy: -0.362 local terms energy: -201.615842 where: bonds (distance) C4'-P energy: -43.653 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -54.762 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1131.047433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.047433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.047433 (E_RNA) where: Base-Base interactions energy: -679.139 where: short stacking energy: -261.962 Base-Backbone interact. energy: -0.267 local terms energy: -271.641457 where: bonds (distance) C4'-P energy: -57.068 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -54.718 flat angles P-C4'-P energy: -37.663 tors. eta vs tors. theta energy: -74.631 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1104.522146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.522146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.922146 (E_RNA) where: Base-Base interactions energy: -643.904 where: short stacking energy: -270.293 Base-Backbone interact. energy: 0.434 local terms energy: -286.451505 where: bonds (distance) C4'-P energy: -51.468 bonds (distance) P-C4' energy: -53.912 flat angles C4'-P-C4' energy: -58.573 flat angles P-C4'-P energy: -43.744 tors. eta vs tors. theta energy: -78.754 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1051.492642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.492642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.092642 (E_RNA) where: Base-Base interactions energy: -608.920 where: short stacking energy: -249.117 Base-Backbone interact. energy: 1.893 local terms energy: -268.065768 where: bonds (distance) C4'-P energy: -49.561 bonds (distance) P-C4' energy: -53.115 flat angles C4'-P-C4' energy: -57.336 flat angles P-C4'-P energy: -40.322 tors. eta vs tors. theta energy: -67.731 Dist. restrs. and SS energy: -176.400 (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: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1080.021621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.021621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.821621 (E_RNA) where: Base-Base interactions energy: -633.271 where: short stacking energy: -254.008 Base-Backbone interact. energy: -0.388 local terms energy: -268.162980 where: bonds (distance) C4'-P energy: -49.087 bonds (distance) P-C4' energy: -48.855 flat angles C4'-P-C4' energy: -55.866 flat angles P-C4'-P energy: -36.051 tors. eta vs tors. theta energy: -78.304 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -983.254330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.254330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.654330 (E_RNA) where: Base-Base interactions energy: -547.923 where: short stacking energy: -213.228 Base-Backbone interact. energy: 0.704 local terms energy: -261.435074 where: bonds (distance) C4'-P energy: -52.236 bonds (distance) P-C4' energy: -58.475 flat angles C4'-P-C4' energy: -56.589 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -63.932 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -982.275160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.275160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.075160 (E_RNA) where: Base-Base interactions energy: -551.265 where: short stacking energy: -217.842 Base-Backbone interact. energy: 2.085 local terms energy: -254.895069 where: bonds (distance) C4'-P energy: -47.251 bonds (distance) P-C4' energy: -58.369 flat angles C4'-P-C4' energy: -47.510 flat angles P-C4'-P energy: -42.963 tors. eta vs tors. theta energy: -58.802 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -949.967260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.967260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.967260 (E_RNA) where: Base-Base interactions energy: -569.156 where: short stacking energy: -228.797 Base-Backbone interact. energy: -0.518 local terms energy: -209.294069 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -40.417 flat angles C4'-P-C4' energy: -47.747 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -59.268 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -872.433676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.433676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.233676 (E_RNA) where: Base-Base interactions energy: -506.267 where: short stacking energy: -197.580 Base-Backbone interact. energy: -2.899 local terms energy: -212.067766 where: bonds (distance) C4'-P energy: -43.014 bonds (distance) P-C4' energy: -37.648 flat angles C4'-P-C4' energy: -55.928 flat angles P-C4'-P energy: -33.687 tors. eta vs tors. theta energy: -41.791 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -678.373152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.373152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.373152 (E_RNA) where: Base-Base interactions energy: -374.947 where: short stacking energy: -145.360 Base-Backbone interact. energy: -0.570 local terms energy: -185.856049 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -49.989 flat angles C4'-P-C4' energy: -45.149 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -28.125 Dist. restrs. and SS energy: -117.000 (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: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -742.675851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.675851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.275851 (E_RNA) where: Base-Base interactions energy: -394.585 where: short stacking energy: -128.885 Base-Backbone interact. energy: 2.960 local terms energy: -183.650820 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -51.151 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -28.391 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1115.187349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.187349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.787349 (E_RNA) where: Base-Base interactions energy: -658.196 where: short stacking energy: -267.042 Base-Backbone interact. energy: -0.801 local terms energy: -279.790379 where: bonds (distance) C4'-P energy: -55.622 bonds (distance) P-C4' energy: -53.114 flat angles C4'-P-C4' energy: -56.908 flat angles P-C4'-P energy: -40.226 tors. eta vs tors. theta energy: -73.921 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1105.078137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.078137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.078137 (E_RNA) where: Base-Base interactions energy: -646.465 where: short stacking energy: -261.642 Base-Backbone interact. energy: -0.357 local terms energy: -278.255994 where: bonds (distance) C4'-P energy: -60.504 bonds (distance) P-C4' energy: -53.047 flat angles C4'-P-C4' energy: -52.865 flat angles P-C4'-P energy: -36.804 tors. eta vs tors. theta energy: -75.036 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1093.479083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.479083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.279083 (E_RNA) where: Base-Base interactions energy: -642.545 where: short stacking energy: -255.787 Base-Backbone interact. energy: 0.208 local terms energy: -272.942082 where: bonds (distance) C4'-P energy: -46.397 bonds (distance) P-C4' energy: -53.886 flat angles C4'-P-C4' energy: -61.732 flat angles P-C4'-P energy: -38.833 tors. eta vs tors. theta energy: -72.094 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1056.960878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.960878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.960878 (E_RNA) where: Base-Base interactions energy: -617.850 where: short stacking energy: -254.848 Base-Backbone interact. energy: -1.314 local terms energy: -266.796794 where: bonds (distance) C4'-P energy: -54.353 bonds (distance) P-C4' energy: -52.982 flat angles C4'-P-C4' energy: -60.195 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -66.528 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1006.522984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.522984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.322984 (E_RNA) where: Base-Base interactions energy: -582.948 where: short stacking energy: -210.747 Base-Backbone interact. energy: -2.027 local terms energy: -243.348268 where: bonds (distance) C4'-P energy: -56.493 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -53.398 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -997.360162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.360162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.760162 (E_RNA) where: Base-Base interactions energy: -582.064 where: short stacking energy: -224.392 Base-Backbone interact. energy: -0.544 local terms energy: -240.152468 where: bonds (distance) C4'-P energy: -47.300 bonds (distance) P-C4' energy: -53.481 flat angles C4'-P-C4' energy: -51.305 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -53.170 Dist. restrs. and SS energy: -174.600 (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: 62 Temperature: 1.200000 Total energy: -901.415629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.415629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.015629 (E_RNA) where: Base-Base interactions energy: -519.223 where: short stacking energy: -194.462 Base-Backbone interact. energy: -1.513 local terms energy: -222.279936 where: bonds (distance) C4'-P energy: -45.991 bonds (distance) P-C4' energy: -52.938 flat angles C4'-P-C4' energy: -46.305 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -44.144 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -928.772544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.772544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.772544 (E_RNA) where: Base-Base interactions energy: -533.246 where: short stacking energy: -210.127 Base-Backbone interact. energy: -0.152 local terms energy: -224.374743 where: bonds (distance) C4'-P energy: -48.330 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -45.454 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -53.163 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -793.235790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.235790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.635790 (E_RNA) where: Base-Base interactions energy: -437.647 where: short stacking energy: -151.171 Base-Backbone interact. energy: -0.403 local terms energy: -198.586230 where: bonds (distance) C4'-P energy: -41.476 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -714.152802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.152802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.952802 (E_RNA) where: Base-Base interactions energy: -387.434 where: short stacking energy: -155.142 Base-Backbone interact. energy: 3.861 local terms energy: -206.379987 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -49.241 flat angles C4'-P-C4' energy: -53.561 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -33.033 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1124.606864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.606864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.406864 (E_RNA) where: Base-Base interactions energy: -644.968 where: short stacking energy: -261.467 Base-Backbone interact. energy: -0.138 local terms energy: -301.301201 where: bonds (distance) C4'-P energy: -58.781 bonds (distance) P-C4' energy: -55.369 flat angles C4'-P-C4' energy: -59.311 flat angles P-C4'-P energy: -44.969 tors. eta vs tors. theta energy: -82.872 Dist. restrs. and SS energy: -178.200 (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: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1113.744941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.744941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.144941 (E_RNA) where: Base-Base interactions energy: -651.697 where: short stacking energy: -264.735 Base-Backbone interact. energy: -0.215 local terms energy: -287.233538 where: bonds (distance) C4'-P energy: -67.120 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -58.838 flat angles P-C4'-P energy: -43.832 tors. eta vs tors. theta energy: -69.074 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1103.823537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.823537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.823537 (E_RNA) where: Base-Base interactions energy: -648.384 where: short stacking energy: -263.380 Base-Backbone interact. energy: -0.046 local terms energy: -275.393614 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -54.664 flat angles C4'-P-C4' energy: -54.455 flat angles P-C4'-P energy: -37.196 tors. eta vs tors. theta energy: -81.316 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1032.457213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.457213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.257213 (E_RNA) where: Base-Base interactions energy: -604.568 where: short stacking energy: -239.226 Base-Backbone interact. energy: 0.309 local terms energy: -249.998333 where: bonds (distance) C4'-P energy: -54.498 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -52.487 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -66.126 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1020.533629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.533629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.733629 (E_RNA) where: Base-Base interactions energy: -594.305 where: short stacking energy: -233.634 Base-Backbone interact. energy: -0.451 local terms energy: -252.977953 where: bonds (distance) C4'-P energy: -48.028 bonds (distance) P-C4' energy: -55.330 flat angles C4'-P-C4' energy: -50.645 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -63.290 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -995.564274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.564274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.364274 (E_RNA) where: Base-Base interactions energy: -576.117 where: short stacking energy: -239.181 Base-Backbone interact. energy: -1.348 local terms energy: -239.899617 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -56.591 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -66.372 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -918.283069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.283069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.883069 (E_RNA) where: Base-Base interactions energy: -545.687 where: short stacking energy: -202.786 Base-Backbone interact. energy: 1.300 local terms energy: -215.496689 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -38.090 flat angles C4'-P-C4' energy: -57.085 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -910.079662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.079662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.079662 (E_RNA) where: Base-Base interactions energy: -519.853 where: short stacking energy: -194.719 Base-Backbone interact. energy: -0.359 local terms energy: -218.868087 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -44.108 flat angles P-C4'-P energy: -41.254 tors. eta vs tors. theta energy: -52.136 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -832.273387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.273387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.473387 (E_RNA) where: Base-Base interactions energy: -453.929 where: short stacking energy: -178.201 Base-Backbone interact. energy: -2.251 local terms energy: -212.293677 where: bonds (distance) C4'-P energy: -44.051 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -54.764 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -44.633 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -762.389935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.389935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.189935 (E_RNA) where: Base-Base interactions energy: -408.519 where: short stacking energy: -156.782 Base-Backbone interact. energy: -1.760 local terms energy: -209.910777 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -49.220 flat angles C4'-P-C4' energy: -53.179 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -43.915 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1123.128228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.128228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.928228 (E_RNA) where: Base-Base interactions energy: -655.988 where: short stacking energy: -274.433 Base-Backbone interact. energy: -0.268 local terms energy: -288.672536 where: bonds (distance) C4'-P energy: -58.710 bonds (distance) P-C4' energy: -64.206 flat angles C4'-P-C4' energy: -54.893 flat angles P-C4'-P energy: -35.238 tors. eta vs tors. theta energy: -75.626 Dist. restrs. and SS energy: -178.200 (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: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1117.040138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.040138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.840138 (E_RNA) where: Base-Base interactions energy: -662.643 where: short stacking energy: -260.298 Base-Backbone interact. energy: -1.579 local terms energy: -274.617901 where: bonds (distance) C4'-P energy: -51.773 bonds (distance) P-C4' energy: -52.740 flat angles C4'-P-C4' energy: -58.469 flat angles P-C4'-P energy: -40.865 tors. eta vs tors. theta energy: -70.771 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1091.032053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.032053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.032053 (E_RNA) where: Base-Base interactions energy: -624.449 where: short stacking energy: -257.390 Base-Backbone interact. energy: -1.276 local terms energy: -285.306996 where: bonds (distance) C4'-P energy: -51.921 bonds (distance) P-C4' energy: -49.970 flat angles C4'-P-C4' energy: -62.334 flat angles P-C4'-P energy: -46.181 tors. eta vs tors. theta energy: -74.901 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1040.029456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.029456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.229456 (E_RNA) where: Base-Base interactions energy: -611.188 where: short stacking energy: -232.252 Base-Backbone interact. energy: -1.305 local terms energy: -254.736874 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -55.966 flat angles C4'-P-C4' energy: -58.779 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -64.512 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -993.794366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.794366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.794366 (E_RNA) where: Base-Base interactions energy: -560.982 where: short stacking energy: -223.690 Base-Backbone interact. energy: -1.336 local terms energy: -251.475846 where: bonds (distance) C4'-P energy: -42.199 bonds (distance) P-C4' energy: -49.219 flat angles C4'-P-C4' energy: -57.700 flat angles P-C4'-P energy: -37.896 tors. eta vs tors. theta energy: -64.462 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -986.044552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.044552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.644552 (E_RNA) where: Base-Base interactions energy: -557.067 where: short stacking energy: -220.406 Base-Backbone interact. energy: 1.081 local terms energy: -253.659142 where: bonds (distance) C4'-P energy: -49.616 bonds (distance) P-C4' energy: -58.114 flat angles C4'-P-C4' energy: -51.876 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -66.988 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -926.553643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.553643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.153643 (E_RNA) where: Base-Base interactions energy: -522.725 where: short stacking energy: -212.280 Base-Backbone interact. energy: -0.272 local terms energy: -236.156611 where: bonds (distance) C4'-P energy: -46.865 bonds (distance) P-C4' energy: -47.175 flat angles C4'-P-C4' energy: -48.201 flat angles P-C4'-P energy: -37.511 tors. eta vs tors. theta energy: -56.406 Dist. restrs. and SS energy: -167.400 (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: 64 Temperature: 1.250000 Total energy: -896.190534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.190534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.590534 (E_RNA) where: Base-Base interactions energy: -506.860 where: short stacking energy: -198.443 Base-Backbone interact. energy: 2.112 local terms energy: -234.842726 where: bonds (distance) C4'-P energy: -44.740 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -52.656 flat angles P-C4'-P energy: -35.234 tors. eta vs tors. theta energy: -55.029 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -862.221833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.221833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.421833 (E_RNA) where: Base-Base interactions energy: -480.074 where: short stacking energy: -181.192 Base-Backbone interact. energy: -1.583 local terms energy: -216.765228 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -49.643 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -794.430255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.430255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.630255 (E_RNA) where: Base-Base interactions energy: -454.252 where: short stacking energy: -181.107 Base-Backbone interact. energy: 2.730 local terms energy: -188.108686 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -40.881 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1121.590289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.590289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.590289 (E_RNA) where: Base-Base interactions energy: -643.166 where: short stacking energy: -270.317 Base-Backbone interact. energy: 2.912 local terms energy: -301.336284 where: bonds (distance) C4'-P energy: -61.451 bonds (distance) P-C4' energy: -59.529 flat angles C4'-P-C4' energy: -52.866 flat angles P-C4'-P energy: -46.747 tors. eta vs tors. theta energy: -80.743 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1127.344300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.344300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.944300 (E_RNA) where: Base-Base interactions energy: -666.153 where: short stacking energy: -265.872 Base-Backbone interact. energy: -1.514 local terms energy: -283.277886 where: bonds (distance) C4'-P energy: -51.230 bonds (distance) P-C4' energy: -56.793 flat angles C4'-P-C4' energy: -60.007 flat angles P-C4'-P energy: -41.872 tors. eta vs tors. theta energy: -73.376 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1094.386748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.386748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.386748 (E_RNA) where: Base-Base interactions energy: -632.053 where: short stacking energy: -246.532 Base-Backbone interact. energy: -0.303 local terms energy: -282.030846 where: bonds (distance) C4'-P energy: -56.104 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -55.155 flat angles P-C4'-P energy: -48.704 tors. eta vs tors. theta energy: -79.505 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1016.327479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.327479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.327479 (E_RNA) where: Base-Base interactions energy: -586.238 where: short stacking energy: -232.226 Base-Backbone interact. energy: -0.972 local terms energy: -249.117465 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -51.912 flat angles C4'-P-C4' energy: -54.548 flat angles P-C4'-P energy: -39.942 tors. eta vs tors. theta energy: -56.415 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1008.516784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.516784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.516784 (E_RNA) where: Base-Base interactions energy: -582.812 where: short stacking energy: -240.919 Base-Backbone interact. energy: -0.096 local terms energy: -245.609343 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -54.600 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -72.535 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -977.326366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.326366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.726366 (E_RNA) where: Base-Base interactions energy: -580.671 where: short stacking energy: -223.479 Base-Backbone interact. energy: -0.869 local terms energy: -221.186467 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -49.976 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -54.753 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -942.674970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.674970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.074970 (E_RNA) where: Base-Base interactions energy: -547.820 where: short stacking energy: -222.250 Base-Backbone interact. energy: -1.186 local terms energy: -228.069040 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -50.302 flat angles C4'-P-C4' energy: -52.575 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -53.995 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -887.028879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.028879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.028879 (E_RNA) where: Base-Base interactions energy: -501.559 where: short stacking energy: -186.146 Base-Backbone interact. energy: -1.455 local terms energy: -213.014422 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -42.811 flat angles C4'-P-C4' energy: -58.021 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -41.858 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -853.289453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.289453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.089453 (E_RNA) where: Base-Base interactions energy: -513.330 where: short stacking energy: -195.713 Base-Backbone interact. energy: 3.292 local terms energy: -192.051342 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -39.118 flat angles C4'-P-C4' energy: -52.829 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -44.396 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -831.958294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.958294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.158294 (E_RNA) where: Base-Base interactions energy: -458.224 where: short stacking energy: -172.363 Base-Backbone interact. energy: 1.491 local terms energy: -211.424858 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -56.098 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1144.608248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.608248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.608248 (E_RNA) where: Base-Base interactions energy: -683.784 where: short stacking energy: -262.425 Base-Backbone interact. energy: -0.082 local terms energy: -280.742166 where: bonds (distance) C4'-P energy: -52.164 bonds (distance) P-C4' energy: -56.967 flat angles C4'-P-C4' energy: -64.855 flat angles P-C4'-P energy: -44.600 tors. eta vs tors. theta energy: -62.156 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1100.586971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.586971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.586971 (E_RNA) where: Base-Base interactions energy: -652.840 where: short stacking energy: -273.172 Base-Backbone interact. energy: 0.611 local terms energy: -268.358302 where: bonds (distance) C4'-P energy: -51.334 bonds (distance) P-C4' energy: -56.727 flat angles C4'-P-C4' energy: -54.406 flat angles P-C4'-P energy: -35.243 tors. eta vs tors. theta energy: -70.648 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1099.379436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.379436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.379436 (E_RNA) where: Base-Base interactions energy: -649.561 where: short stacking energy: -259.324 Base-Backbone interact. energy: -1.639 local terms energy: -268.179396 where: bonds (distance) C4'-P energy: -52.985 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -40.969 tors. eta vs tors. theta energy: -76.955 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1021.872039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.872039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.072039 (E_RNA) where: Base-Base interactions energy: -611.256 where: short stacking energy: -229.351 Base-Backbone interact. energy: 0.393 local terms energy: -238.209085 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -51.655 flat angles C4'-P-C4' energy: -53.768 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -57.027 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1017.625256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.625256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.425256 (E_RNA) where: Base-Base interactions energy: -589.902 where: short stacking energy: -230.201 Base-Backbone interact. energy: -1.912 local terms energy: -256.611747 where: bonds (distance) C4'-P energy: -49.628 bonds (distance) P-C4' energy: -58.479 flat angles C4'-P-C4' energy: -50.866 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -65.064 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -979.329509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.329509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.729509 (E_RNA) where: Base-Base interactions energy: -565.861 where: short stacking energy: -214.214 Base-Backbone interact. energy: -1.100 local terms energy: -237.768520 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -49.684 flat angles C4'-P-C4' energy: -61.371 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -58.565 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -950.613286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.613286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.213286 (E_RNA) where: Base-Base interactions energy: -561.619 where: short stacking energy: -235.371 Base-Backbone interact. energy: -1.389 local terms energy: -220.205916 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -41.276 flat angles C4'-P-C4' energy: -46.756 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -60.451 Dist. restrs. and SS energy: -167.400 (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: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -909.220705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.220705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.820705 (E_RNA) where: Base-Base interactions energy: -508.129 where: short stacking energy: -197.647 Base-Backbone interact. energy: -0.194 local terms energy: -233.497828 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -46.646 flat angles C4'-P-C4' energy: -58.136 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -849.943725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.943725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.743725 (E_RNA) where: Base-Base interactions energy: -488.477 where: short stacking energy: -194.436 Base-Backbone interact. energy: -1.570 local terms energy: -208.696291 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -55.811 flat angles C4'-P-C4' energy: -52.182 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -43.179 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -836.230123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.230123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.230123 (E_RNA) where: Base-Base interactions energy: -482.357 where: short stacking energy: -177.694 Base-Backbone interact. energy: -0.776 local terms energy: -191.097096 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -45.783 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -42.525 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1144.773313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.773313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.573313 (E_RNA) where: Base-Base interactions energy: -685.417 where: short stacking energy: -256.743 Base-Backbone interact. energy: -0.672 local terms energy: -280.484968 where: bonds (distance) C4'-P energy: -53.570 bonds (distance) P-C4' energy: -52.927 flat angles C4'-P-C4' energy: -56.037 flat angles P-C4'-P energy: -45.530 tors. eta vs tors. theta energy: -72.420 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1123.973653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.973653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.973653 (E_RNA) where: Base-Base interactions energy: -664.473 where: short stacking energy: -260.994 Base-Backbone interact. energy: -0.315 local terms energy: -279.185039 where: bonds (distance) C4'-P energy: -48.819 bonds (distance) P-C4' energy: -59.451 flat angles C4'-P-C4' energy: -55.819 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -81.042 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1073.221830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.221830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.021830 (E_RNA) where: Base-Base interactions energy: -625.468 where: short stacking energy: -260.540 Base-Backbone interact. energy: -1.669 local terms energy: -267.885157 where: bonds (distance) C4'-P energy: -59.570 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -50.408 flat angles P-C4'-P energy: -35.340 tors. eta vs tors. theta energy: -79.288 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1018.115941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.115941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.515941 (E_RNA) where: Base-Base interactions energy: -570.947 where: short stacking energy: -231.377 Base-Backbone interact. energy: -0.354 local terms energy: -272.214879 where: bonds (distance) C4'-P energy: -51.017 bonds (distance) P-C4' energy: -57.435 flat angles C4'-P-C4' energy: -60.503 flat angles P-C4'-P energy: -38.924 tors. eta vs tors. theta energy: -64.336 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -978.639822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.639822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.839822 (E_RNA) where: Base-Base interactions energy: -564.289 where: short stacking energy: -229.868 Base-Backbone interact. energy: -1.412 local terms energy: -240.139204 where: bonds (distance) C4'-P energy: -37.305 bonds (distance) P-C4' energy: -56.058 flat angles C4'-P-C4' energy: -55.665 flat angles P-C4'-P energy: -36.974 tors. eta vs tors. theta energy: -54.137 Dist. restrs. and SS energy: -172.800 (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: 67 Temperature: 1.150000 Total energy: -953.792422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.792422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.592422 (E_RNA) where: Base-Base interactions energy: -537.617 where: short stacking energy: -215.594 Base-Backbone interact. energy: -0.570 local terms energy: -237.405528 where: bonds (distance) C4'-P energy: -51.285 bonds (distance) P-C4' energy: -38.071 flat angles C4'-P-C4' energy: -57.490 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -62.354 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -927.980468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.980468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.180468 (E_RNA) where: Base-Base interactions energy: -519.192 where: short stacking energy: -188.496 Base-Backbone interact. energy: -1.282 local terms energy: -234.706111 where: bonds (distance) C4'-P energy: -54.259 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -53.670 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -57.312 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -893.666905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.666905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.466905 (E_RNA) where: Base-Base interactions energy: -496.987 where: short stacking energy: -179.450 Base-Backbone interact. energy: -0.392 local terms energy: -227.087155 where: bonds (distance) C4'-P energy: -40.442 bonds (distance) P-C4' energy: -45.757 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -35.630 tors. eta vs tors. theta energy: -51.774 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -840.077612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.077612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.877612 (E_RNA) where: Base-Base interactions energy: -500.058 where: short stacking energy: -193.008 Base-Backbone interact. energy: -3.298 local terms energy: -185.521515 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -50.089 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -41.719 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -813.978993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.978993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.378993 (E_RNA) where: Base-Base interactions energy: -466.926 where: short stacking energy: -176.604 Base-Backbone interact. energy: -1.085 local terms energy: -180.367654 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -39.524 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -43.151 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1146.081763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.081763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.681763 (E_RNA) where: Base-Base interactions energy: -691.272 where: short stacking energy: -276.826 Base-Backbone interact. energy: -0.508 local terms energy: -277.901031 where: bonds (distance) C4'-P energy: -47.501 bonds (distance) P-C4' energy: -54.575 flat angles C4'-P-C4' energy: -62.242 flat angles P-C4'-P energy: -41.338 tors. eta vs tors. theta energy: -72.245 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1107.422739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.422739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.222739 (E_RNA) where: Base-Base interactions energy: -636.783 where: short stacking energy: -265.291 Base-Backbone interact. energy: -1.299 local terms energy: -291.141323 where: bonds (distance) C4'-P energy: -53.108 bonds (distance) P-C4' energy: -57.593 flat angles C4'-P-C4' energy: -55.315 flat angles P-C4'-P energy: -43.670 tors. eta vs tors. theta energy: -81.456 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1035.101704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.101704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.701704 (E_RNA) where: Base-Base interactions energy: -590.404 where: short stacking energy: -241.670 Base-Backbone interact. energy: 0.010 local terms energy: -268.307330 where: bonds (distance) C4'-P energy: -53.315 bonds (distance) P-C4' energy: -56.273 flat angles C4'-P-C4' energy: -52.055 flat angles P-C4'-P energy: -41.358 tors. eta vs tors. theta energy: -65.306 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1065.651508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.651508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.651508 (E_RNA) where: Base-Base interactions energy: -604.541 where: short stacking energy: -248.642 Base-Backbone interact. energy: -1.029 local terms energy: -280.081209 where: bonds (distance) C4'-P energy: -52.439 bonds (distance) P-C4' energy: -49.170 flat angles C4'-P-C4' energy: -63.179 flat angles P-C4'-P energy: -46.948 tors. eta vs tors. theta energy: -68.345 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1002.475776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.475776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.475776 (E_RNA) where: Base-Base interactions energy: -595.057 where: short stacking energy: -246.606 Base-Backbone interact. energy: -1.392 local terms energy: -235.027575 where: bonds (distance) C4'-P energy: -56.151 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -64.522 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -967.072295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.072295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.872295 (E_RNA) where: Base-Base interactions energy: -553.598 where: short stacking energy: -215.306 Base-Backbone interact. energy: -3.278 local terms energy: -240.996623 where: bonds (distance) C4'-P energy: -53.155 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -52.621 flat angles P-C4'-P energy: -34.683 tors. eta vs tors. theta energy: -59.814 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -924.320288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.320288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.920288 (E_RNA) where: Base-Base interactions energy: -540.171 where: short stacking energy: -216.661 Base-Backbone interact. energy: 3.695 local terms energy: -220.445106 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -47.655 flat angles C4'-P-C4' energy: -47.301 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -56.817 Dist. restrs. and SS energy: -167.400 (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: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -922.059926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.059926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.659926 (E_RNA) where: Base-Base interactions energy: -543.989 where: short stacking energy: -216.346 Base-Backbone interact. energy: -1.078 local terms energy: -218.593119 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -48.000 flat angles C4'-P-C4' energy: -52.725 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -57.805 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -884.526896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.526896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.926896 (E_RNA) where: Base-Base interactions energy: -495.597 where: short stacking energy: -179.349 Base-Backbone interact. energy: 0.127 local terms energy: -214.456962 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -47.352 flat angles C4'-P-C4' energy: -51.210 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -805.816482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.816482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.816482 (E_RNA) where: Base-Base interactions energy: -478.442 where: short stacking energy: -187.334 Base-Backbone interact. energy: -0.794 local terms energy: -173.581366 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -47.336 flat angles C4'-P-C4' energy: -45.236 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -28.698 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1148.035339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.035339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.835339 (E_RNA) where: Base-Base interactions energy: -691.148 where: short stacking energy: -271.526 Base-Backbone interact. energy: -0.999 local terms energy: -277.688739 where: bonds (distance) C4'-P energy: -60.597 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -62.618 flat angles P-C4'-P energy: -41.615 tors. eta vs tors. theta energy: -71.212 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1113.243789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.243789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.843789 (E_RNA) where: Base-Base interactions energy: -655.647 where: short stacking energy: -262.095 Base-Backbone interact. energy: -0.454 local terms energy: -280.742470 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -55.670 flat angles C4'-P-C4' energy: -59.170 flat angles P-C4'-P energy: -38.782 tors. eta vs tors. theta energy: -83.287 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1040.840154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.840154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.840154 (E_RNA) where: Base-Base interactions energy: -608.330 where: short stacking energy: -255.430 Base-Backbone interact. energy: -0.219 local terms energy: -252.291107 where: bonds (distance) C4'-P energy: -44.777 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -56.733 flat angles P-C4'-P energy: -36.283 tors. eta vs tors. theta energy: -72.071 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1055.017205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.017205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.617205 (E_RNA) where: Base-Base interactions energy: -603.552 where: short stacking energy: -230.132 Base-Backbone interact. energy: -1.435 local terms energy: -273.629520 where: bonds (distance) C4'-P energy: -53.619 bonds (distance) P-C4' energy: -52.405 flat angles C4'-P-C4' energy: -58.698 flat angles P-C4'-P energy: -35.789 tors. eta vs tors. theta energy: -73.118 Dist. restrs. and SS energy: -176.400 (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: 69 Temperature: 1.100000 Total energy: -1011.012089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.012089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.212089 (E_RNA) where: Base-Base interactions energy: -583.361 where: short stacking energy: -235.084 Base-Backbone interact. energy: 0.333 local terms energy: -255.184614 where: bonds (distance) C4'-P energy: -48.025 bonds (distance) P-C4' energy: -49.397 flat angles C4'-P-C4' energy: -55.817 flat angles P-C4'-P energy: -41.801 tors. eta vs tors. theta energy: -60.146 Dist. restrs. and SS energy: -172.800 (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: 69 Temperature: 1.150000 Total energy: -971.432281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.432281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.432281 (E_RNA) where: Base-Base interactions energy: -559.479 where: short stacking energy: -216.159 Base-Backbone interact. energy: -1.306 local terms energy: -239.646664 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -48.970 flat angles C4'-P-C4' energy: -44.975 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -64.115 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -949.971179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.971179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.371179 (E_RNA) where: Base-Base interactions energy: -529.992 where: short stacking energy: -205.230 Base-Backbone interact. energy: 2.587 local terms energy: -256.965699 where: bonds (distance) C4'-P energy: -50.391 bonds (distance) P-C4' energy: -50.537 flat angles C4'-P-C4' energy: -50.457 flat angles P-C4'-P energy: -42.566 tors. eta vs tors. theta energy: -63.015 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -881.667204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.667204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.467204 (E_RNA) where: Base-Base interactions energy: -502.954 where: short stacking energy: -190.689 Base-Backbone interact. energy: -0.749 local terms energy: -208.765131 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -42.737 flat angles C4'-P-C4' energy: -46.194 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -915.386851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.386851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.186851 (E_RNA) where: Base-Base interactions energy: -531.411 where: short stacking energy: -208.358 Base-Backbone interact. energy: -1.732 local terms energy: -213.043800 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -52.099 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -813.224409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.224409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.224409 (E_RNA) where: Base-Base interactions energy: -473.942 where: short stacking energy: -170.227 Base-Backbone interact. energy: 2.515 local terms energy: -188.797447 where: bonds (distance) C4'-P energy: -50.888 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -29.601 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1147.787027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.787027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.587027 (E_RNA) where: Base-Base interactions energy: -673.083 where: short stacking energy: -262.555 Base-Backbone interact. energy: -0.438 local terms energy: -296.065676 where: bonds (distance) C4'-P energy: -49.271 bonds (distance) P-C4' energy: -64.404 flat angles C4'-P-C4' energy: -61.578 flat angles P-C4'-P energy: -44.798 tors. eta vs tors. theta energy: -76.014 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1120.503842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.503842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.303842 (E_RNA) where: Base-Base interactions energy: -669.822 where: short stacking energy: -270.027 Base-Backbone interact. energy: 0.168 local terms energy: -272.650320 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -53.207 flat angles C4'-P-C4' energy: -62.050 flat angles P-C4'-P energy: -40.914 tors. eta vs tors. theta energy: -76.703 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1091.153388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.153388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.153388 (E_RNA) where: Base-Base interactions energy: -635.256 where: short stacking energy: -256.714 Base-Backbone interact. energy: -1.626 local terms energy: -274.271140 where: bonds (distance) C4'-P energy: -53.202 bonds (distance) P-C4' energy: -50.984 flat angles C4'-P-C4' energy: -61.432 flat angles P-C4'-P energy: -34.874 tors. eta vs tors. theta energy: -73.779 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1006.104177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.104177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.704177 (E_RNA) where: Base-Base interactions energy: -562.361 where: short stacking energy: -237.078 Base-Backbone interact. energy: -0.861 local terms energy: -266.482344 where: bonds (distance) C4'-P energy: -53.814 bonds (distance) P-C4' energy: -53.030 flat angles C4'-P-C4' energy: -54.853 flat angles P-C4'-P energy: -40.604 tors. eta vs tors. theta energy: -64.181 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1013.603940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.603940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.203940 (E_RNA) where: Base-Base interactions energy: -579.133 where: short stacking energy: -218.134 Base-Backbone interact. energy: -1.783 local terms energy: -256.288143 where: bonds (distance) C4'-P energy: -58.120 bonds (distance) P-C4' energy: -54.946 flat angles C4'-P-C4' energy: -58.077 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -965.865577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.865577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.665577 (E_RNA) where: Base-Base interactions energy: -531.841 where: short stacking energy: -206.400 Base-Backbone interact. energy: 2.080 local terms energy: -257.904288 where: bonds (distance) C4'-P energy: -48.660 bonds (distance) P-C4' energy: -49.136 flat angles C4'-P-C4' energy: -64.809 flat angles P-C4'-P energy: -37.666 tors. eta vs tors. theta energy: -57.634 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -936.211068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.211068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.611068 (E_RNA) where: Base-Base interactions energy: -525.186 where: short stacking energy: -193.151 Base-Backbone interact. energy: -1.702 local terms energy: -234.723020 where: bonds (distance) C4'-P energy: -43.659 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -54.249 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -57.132 Dist. restrs. and SS energy: -174.600 (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: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -912.650991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.650991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.850991 (E_RNA) where: Base-Base interactions energy: -530.344 where: short stacking energy: -188.199 Base-Backbone interact. energy: -0.192 local terms energy: -218.315700 where: bonds (distance) C4'-P energy: -33.060 bonds (distance) P-C4' energy: -53.529 flat angles C4'-P-C4' energy: -52.587 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -53.252 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -924.181866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.181866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.581866 (E_RNA) where: Base-Base interactions energy: -523.513 where: short stacking energy: -210.140 Base-Backbone interact. energy: -0.491 local terms energy: -225.577825 where: bonds (distance) C4'-P energy: -44.301 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -42.510 flat angles P-C4'-P energy: -36.986 tors. eta vs tors. theta energy: -54.598 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -819.165514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.165514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.765514 (E_RNA) where: Base-Base interactions energy: -483.233 where: short stacking energy: -195.723 Base-Backbone interact. energy: -1.607 local terms energy: -184.925026 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -45.403 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -41.878 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1129.111413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.111413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.911413 (E_RNA) where: Base-Base interactions energy: -663.008 where: short stacking energy: -257.851 Base-Backbone interact. energy: 1.695 local terms energy: -289.598528 where: bonds (distance) C4'-P energy: -53.402 bonds (distance) P-C4' energy: -49.590 flat angles C4'-P-C4' energy: -61.248 flat angles P-C4'-P energy: -50.929 tors. eta vs tors. theta energy: -74.429 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1113.562756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.562756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.562756 (E_RNA) where: Base-Base interactions energy: -655.185 where: short stacking energy: -259.063 Base-Backbone interact. energy: 0.395 local terms energy: -278.772846 where: bonds (distance) C4'-P energy: -57.869 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -64.251 flat angles P-C4'-P energy: -34.166 tors. eta vs tors. theta energy: -75.992 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1080.493104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.493104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.493104 (E_RNA) where: Base-Base interactions energy: -638.777 where: short stacking energy: -254.125 Base-Backbone interact. energy: 0.555 local terms energy: -262.270501 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -61.330 flat angles P-C4'-P energy: -37.427 tors. eta vs tors. theta energy: -69.623 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1000.132402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.132402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.132402 (E_RNA) where: Base-Base interactions energy: -571.607 where: short stacking energy: -226.292 Base-Backbone interact. energy: 1.069 local terms energy: -258.594633 where: bonds (distance) C4'-P energy: -50.399 bonds (distance) P-C4' energy: -55.873 flat angles C4'-P-C4' energy: -56.881 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -62.234 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1000.533137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.533137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.133137 (E_RNA) where: Base-Base interactions energy: -571.890 where: short stacking energy: -231.615 Base-Backbone interact. energy: -0.935 local terms energy: -251.307704 where: bonds (distance) C4'-P energy: -55.251 bonds (distance) P-C4' energy: -40.949 flat angles C4'-P-C4' energy: -60.966 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -58.566 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -950.204770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.204770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.604770 (E_RNA) where: Base-Base interactions energy: -545.278 where: short stacking energy: -209.142 Base-Backbone interact. energy: 0.019 local terms energy: -230.345887 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -41.706 tors. eta vs tors. theta energy: -56.641 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -936.986447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.986447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.986447 (E_RNA) where: Base-Base interactions energy: -513.685 where: short stacking energy: -196.143 Base-Backbone interact. energy: 2.320 local terms energy: -245.621844 where: bonds (distance) C4'-P energy: -49.469 bonds (distance) P-C4' energy: -49.507 flat angles C4'-P-C4' energy: -59.220 flat angles P-C4'-P energy: -35.780 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -898.824660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.824660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.424660 (E_RNA) where: Base-Base interactions energy: -508.240 where: short stacking energy: -192.104 Base-Backbone interact. energy: 2.119 local terms energy: -216.303636 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -55.622 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -897.787958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.787958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.987958 (E_RNA) where: Base-Base interactions energy: -509.135 where: short stacking energy: -202.493 Base-Backbone interact. energy: 0.160 local terms energy: -216.012726 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -45.259 flat angles C4'-P-C4' energy: -43.240 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -54.571 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -815.558631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.558631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.158631 (E_RNA) where: Base-Base interactions energy: -471.565 where: short stacking energy: -176.691 Base-Backbone interact. energy: -1.316 local terms energy: -175.277978 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -41.999 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1141.332569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.332569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.732569 (E_RNA) where: Base-Base interactions energy: -677.641 where: short stacking energy: -277.828 Base-Backbone interact. energy: -0.745 local terms energy: -288.346198 where: bonds (distance) C4'-P energy: -57.333 bonds (distance) P-C4' energy: -58.328 flat angles C4'-P-C4' energy: -59.665 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -76.683 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1114.100064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.100064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.100064 (E_RNA) where: Base-Base interactions energy: -653.537 where: short stacking energy: -260.774 Base-Backbone interact. energy: -0.762 local terms energy: -279.801645 where: bonds (distance) C4'-P energy: -59.987 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -63.401 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -71.297 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1074.927638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.927638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.727638 (E_RNA) where: Base-Base interactions energy: -622.043 where: short stacking energy: -251.751 Base-Backbone interact. energy: -0.730 local terms energy: -273.954150 where: bonds (distance) C4'-P energy: -48.116 bonds (distance) P-C4' energy: -56.913 flat angles C4'-P-C4' energy: -59.483 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -75.132 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1023.698647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.698647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.298647 (E_RNA) where: Base-Base interactions energy: -601.829 where: short stacking energy: -226.389 Base-Backbone interact. energy: 0.743 local terms energy: -255.212834 where: bonds (distance) C4'-P energy: -50.543 bonds (distance) P-C4' energy: -53.614 flat angles C4'-P-C4' energy: -61.378 flat angles P-C4'-P energy: -35.865 tors. eta vs tors. theta energy: -53.813 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -992.313993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.313993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.513993 (E_RNA) where: Base-Base interactions energy: -573.618 where: short stacking energy: -226.498 Base-Backbone interact. energy: -1.999 local terms energy: -243.896981 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -52.842 flat angles C4'-P-C4' energy: -48.895 flat angles P-C4'-P energy: -39.961 tors. eta vs tors. theta energy: -61.248 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -973.866895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.866895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.866895 (E_RNA) where: Base-Base interactions energy: -545.072 where: short stacking energy: -211.132 Base-Backbone interact. energy: -0.932 local terms energy: -247.863281 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -54.090 flat angles C4'-P-C4' energy: -48.811 flat angles P-C4'-P energy: -36.437 tors. eta vs tors. theta energy: -62.218 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -924.675837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.675837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.875837 (E_RNA) where: Base-Base interactions energy: -517.577 where: short stacking energy: -206.630 Base-Backbone interact. energy: -0.796 local terms energy: -233.502868 where: bonds (distance) C4'-P energy: -46.049 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -48.911 flat angles P-C4'-P energy: -36.256 tors. eta vs tors. theta energy: -57.164 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -921.069836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.069836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.669836 (E_RNA) where: Base-Base interactions energy: -525.130 where: short stacking energy: -206.672 Base-Backbone interact. energy: -0.685 local terms energy: -218.854538 where: bonds (distance) C4'-P energy: -42.923 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -48.565 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -54.086 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -875.900976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.900976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.900976 (E_RNA) where: Base-Base interactions energy: -508.033 where: short stacking energy: -183.050 Base-Backbone interact. energy: -0.045 local terms energy: -187.822872 where: bonds (distance) C4'-P energy: -35.687 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -43.077 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -899.451357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.451357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.851357 (E_RNA) where: Base-Base interactions energy: -520.542 where: short stacking energy: -197.276 Base-Backbone interact. energy: 0.576 local terms energy: -204.885929 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -55.776 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1157.494441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.494441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.094441 (E_RNA) where: Base-Base interactions energy: -681.866 where: short stacking energy: -270.570 Base-Backbone interact. energy: 0.165 local terms energy: -299.393538 where: bonds (distance) C4'-P energy: -55.093 bonds (distance) P-C4' energy: -55.069 flat angles C4'-P-C4' energy: -65.670 flat angles P-C4'-P energy: -45.842 tors. eta vs tors. theta energy: -77.720 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1091.759893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.759893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.759893 (E_RNA) where: Base-Base interactions energy: -641.403 where: short stacking energy: -257.544 Base-Backbone interact. energy: -1.365 local terms energy: -268.991661 where: bonds (distance) C4'-P energy: -48.190 bonds (distance) P-C4' energy: -55.039 flat angles C4'-P-C4' energy: -53.335 flat angles P-C4'-P energy: -44.148 tors. eta vs tors. theta energy: -68.281 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1099.263388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.263388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.863388 (E_RNA) where: Base-Base interactions energy: -662.412 where: short stacking energy: -278.203 Base-Backbone interact. energy: 2.436 local terms energy: -262.887278 where: bonds (distance) C4'-P energy: -53.580 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -52.999 flat angles P-C4'-P energy: -37.033 tors. eta vs tors. theta energy: -79.349 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1024.002639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.002639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.602639 (E_RNA) where: Base-Base interactions energy: -578.166 where: short stacking energy: -226.040 Base-Backbone interact. energy: -2.350 local terms energy: -267.087141 where: bonds (distance) C4'-P energy: -59.285 bonds (distance) P-C4' energy: -47.620 flat angles C4'-P-C4' energy: -59.362 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -66.618 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -986.743567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.743567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.143567 (E_RNA) where: Base-Base interactions energy: -568.123 where: short stacking energy: -221.536 Base-Backbone interact. energy: 0.912 local terms energy: -244.932258 where: bonds (distance) C4'-P energy: -46.911 bonds (distance) P-C4' energy: -55.511 flat angles C4'-P-C4' energy: -49.626 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -64.910 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -942.014650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.014650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.214650 (E_RNA) where: Base-Base interactions energy: -524.259 where: short stacking energy: -210.604 Base-Backbone interact. energy: 2.794 local terms energy: -247.749404 where: bonds (distance) C4'-P energy: -48.027 bonds (distance) P-C4' energy: -46.361 flat angles C4'-P-C4' energy: -52.597 flat angles P-C4'-P energy: -40.779 tors. eta vs tors. theta energy: -59.985 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -951.483939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.483939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.883939 (E_RNA) where: Base-Base interactions energy: -526.721 where: short stacking energy: -194.628 Base-Backbone interact. energy: -1.397 local terms energy: -248.766011 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -52.931 flat angles C4'-P-C4' energy: -56.409 flat angles P-C4'-P energy: -37.457 tors. eta vs tors. theta energy: -59.559 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -901.455337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.455337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.455337 (E_RNA) where: Base-Base interactions energy: -526.598 where: short stacking energy: -201.060 Base-Backbone interact. energy: -0.907 local terms energy: -202.950035 where: bonds (distance) C4'-P energy: -34.255 bonds (distance) P-C4' energy: -45.972 flat angles C4'-P-C4' energy: -40.227 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -59.727 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -928.293555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.293555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.293555 (E_RNA) where: Base-Base interactions energy: -532.674 where: short stacking energy: -203.156 Base-Backbone interact. energy: -0.905 local terms energy: -223.714352 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -56.156 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -53.005 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -874.538113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.538113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.938113 (E_RNA) where: Base-Base interactions energy: -511.855 where: short stacking energy: -203.395 Base-Backbone interact. energy: -1.401 local terms energy: -195.682182 where: bonds (distance) C4'-P energy: -36.132 bonds (distance) P-C4' energy: -34.774 flat angles C4'-P-C4' energy: -47.325 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -54.159 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1154.136382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.136382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.936382 (E_RNA) where: Base-Base interactions energy: -682.717 where: short stacking energy: -274.791 Base-Backbone interact. energy: -2.162 local terms energy: -291.057490 where: bonds (distance) C4'-P energy: -55.800 bonds (distance) P-C4' energy: -57.750 flat angles C4'-P-C4' energy: -53.463 flat angles P-C4'-P energy: -42.314 tors. eta vs tors. theta energy: -81.730 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1081.113905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.113905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.113905 (E_RNA) where: Base-Base interactions energy: -619.643 where: short stacking energy: -252.065 Base-Backbone interact. energy: 1.365 local terms energy: -282.836272 where: bonds (distance) C4'-P energy: -49.887 bonds (distance) P-C4' energy: -57.569 flat angles C4'-P-C4' energy: -66.207 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -70.731 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1098.173648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.173648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.573648 (E_RNA) where: Base-Base interactions energy: -649.002 where: short stacking energy: -271.123 Base-Backbone interact. energy: -0.667 local terms energy: -273.904616 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -58.651 flat angles C4'-P-C4' energy: -56.170 flat angles P-C4'-P energy: -41.830 tors. eta vs tors. theta energy: -76.874 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1004.059521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.059521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.659521 (E_RNA) where: Base-Base interactions energy: -588.461 where: short stacking energy: -239.355 Base-Backbone interact. energy: 0.142 local terms energy: -239.339825 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -53.178 flat angles C4'-P-C4' energy: -55.350 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -55.659 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -994.553276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.553276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.353276 (E_RNA) where: Base-Base interactions energy: -566.036 where: short stacking energy: -226.588 Base-Backbone interact. energy: 2.100 local terms energy: -252.417292 where: bonds (distance) C4'-P energy: -46.805 bonds (distance) P-C4' energy: -51.101 flat angles C4'-P-C4' energy: -61.083 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -63.047 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -907.061362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.061362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.061362 (E_RNA) where: Base-Base interactions energy: -491.059 where: short stacking energy: -182.540 Base-Backbone interact. energy: 2.444 local terms energy: -238.445531 where: bonds (distance) C4'-P energy: -57.841 bonds (distance) P-C4' energy: -51.662 flat angles C4'-P-C4' energy: -51.763 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -957.286389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.286389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.086389 (E_RNA) where: Base-Base interactions energy: -552.608 where: short stacking energy: -227.747 Base-Backbone interact. energy: -0.907 local terms energy: -225.570848 where: bonds (distance) C4'-P energy: -43.449 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -49.019 flat angles P-C4'-P energy: -38.551 tors. eta vs tors. theta energy: -57.578 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -944.923531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.923531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.523531 (E_RNA) where: Base-Base interactions energy: -533.832 where: short stacking energy: -194.084 Base-Backbone interact. energy: -0.679 local terms energy: -234.012895 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -53.699 flat angles C4'-P-C4' energy: -48.743 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -54.202 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -896.433465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.433465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.233465 (E_RNA) where: Base-Base interactions energy: -524.242 where: short stacking energy: -204.753 Base-Backbone interact. energy: -0.512 local terms energy: -193.479616 where: bonds (distance) C4'-P energy: -35.508 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -49.055 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -40.330 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -936.181512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.181512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.581512 (E_RNA) where: Base-Base interactions energy: -553.454 where: short stacking energy: -209.296 Base-Backbone interact. energy: 1.786 local terms energy: -209.913120 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -65.740 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1138.946068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.946068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.946068 (E_RNA) where: Base-Base interactions energy: -676.633 where: short stacking energy: -252.480 Base-Backbone interact. energy: -1.305 local terms energy: -281.008241 where: bonds (distance) C4'-P energy: -54.774 bonds (distance) P-C4' energy: -53.416 flat angles C4'-P-C4' energy: -62.434 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -76.300 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1094.373213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.373213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.173213 (E_RNA) where: Base-Base interactions energy: -649.351 where: short stacking energy: -271.854 Base-Backbone interact. energy: -0.461 local terms energy: -266.360796 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -50.701 flat angles C4'-P-C4' energy: -54.522 flat angles P-C4'-P energy: -43.146 tors. eta vs tors. theta energy: -77.025 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1064.940356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.940356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.140356 (E_RNA) where: Base-Base interactions energy: -613.256 where: short stacking energy: -258.381 Base-Backbone interact. energy: -1.089 local terms energy: -277.795356 where: bonds (distance) C4'-P energy: -55.793 bonds (distance) P-C4' energy: -51.381 flat angles C4'-P-C4' energy: -64.390 flat angles P-C4'-P energy: -37.164 tors. eta vs tors. theta energy: -69.067 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -984.917276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.917276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.117276 (E_RNA) where: Base-Base interactions energy: -550.846 where: short stacking energy: -231.411 Base-Backbone interact. energy: -0.252 local terms energy: -261.019360 where: bonds (distance) C4'-P energy: -60.387 bonds (distance) P-C4' energy: -55.214 flat angles C4'-P-C4' energy: -54.859 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -63.814 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -982.747339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.747339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.747339 (E_RNA) where: Base-Base interactions energy: -554.907 where: short stacking energy: -219.715 Base-Backbone interact. energy: -0.266 local terms energy: -247.574361 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -53.135 flat angles C4'-P-C4' energy: -47.601 flat angles P-C4'-P energy: -37.323 tors. eta vs tors. theta energy: -63.152 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -982.316161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.316161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.116161 (E_RNA) where: Base-Base interactions energy: -547.387 where: short stacking energy: -209.965 Base-Backbone interact. energy: -0.976 local terms energy: -255.752820 where: bonds (distance) C4'-P energy: -56.491 bonds (distance) P-C4' energy: -47.556 flat angles C4'-P-C4' energy: -56.260 flat angles P-C4'-P energy: -36.486 tors. eta vs tors. theta energy: -58.960 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -902.448121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.448121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.848121 (E_RNA) where: Base-Base interactions energy: -513.004 where: short stacking energy: -206.616 Base-Backbone interact. energy: -1.276 local terms energy: -213.567705 where: bonds (distance) C4'-P energy: -49.141 bonds (distance) P-C4' energy: -35.022 flat angles C4'-P-C4' energy: -49.440 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -45.767 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -938.773843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.773843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.973843 (E_RNA) where: Base-Base interactions energy: -530.601 where: short stacking energy: -196.903 Base-Backbone interact. energy: -0.492 local terms energy: -234.881129 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -50.760 flat angles C4'-P-C4' energy: -53.237 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -55.593 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -907.929718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.929718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.329718 (E_RNA) where: Base-Base interactions energy: -518.039 where: short stacking energy: -197.960 Base-Backbone interact. energy: -1.634 local terms energy: -213.656571 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -58.357 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -892.091204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.091204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.691204 (E_RNA) where: Base-Base interactions energy: -495.227 where: short stacking energy: -182.273 Base-Backbone interact. energy: -0.489 local terms energy: -219.975363 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -50.693 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -36.233 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1132.949315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.949315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.949315 (E_RNA) where: Base-Base interactions energy: -653.246 where: short stacking energy: -279.934 Base-Backbone interact. energy: 0.048 local terms energy: -299.750851 where: bonds (distance) C4'-P energy: -58.206 bonds (distance) P-C4' energy: -56.688 flat angles C4'-P-C4' energy: -65.184 flat angles P-C4'-P energy: -42.217 tors. eta vs tors. theta energy: -77.456 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1119.246724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.246724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.046724 (E_RNA) where: Base-Base interactions energy: -662.240 where: short stacking energy: -258.198 Base-Backbone interact. energy: 0.214 local terms energy: -279.021141 where: bonds (distance) C4'-P energy: -56.427 bonds (distance) P-C4' energy: -48.314 flat angles C4'-P-C4' energy: -57.341 flat angles P-C4'-P energy: -42.174 tors. eta vs tors. theta energy: -74.766 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1077.176870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.176870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.976870 (E_RNA) where: Base-Base interactions energy: -629.065 where: short stacking energy: -259.567 Base-Backbone interact. energy: 0.128 local terms energy: -270.039861 where: bonds (distance) C4'-P energy: -52.332 bonds (distance) P-C4' energy: -48.868 flat angles C4'-P-C4' energy: -61.246 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -77.444 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -994.015281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.015281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.815281 (E_RNA) where: Base-Base interactions energy: -570.436 where: short stacking energy: -225.554 Base-Backbone interact. energy: -0.550 local terms energy: -253.829153 where: bonds (distance) C4'-P energy: -38.754 bonds (distance) P-C4' energy: -56.944 flat angles C4'-P-C4' energy: -61.261 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -63.240 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1005.015502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.015502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.415502 (E_RNA) where: Base-Base interactions energy: -563.031 where: short stacking energy: -220.499 Base-Backbone interact. energy: 0.609 local terms energy: -267.993899 where: bonds (distance) C4'-P energy: -53.201 bonds (distance) P-C4' energy: -56.938 flat angles C4'-P-C4' energy: -59.134 flat angles P-C4'-P energy: -40.575 tors. eta vs tors. theta energy: -58.146 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -987.150486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.150486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.750486 (E_RNA) where: Base-Base interactions energy: -568.766 where: short stacking energy: -219.109 Base-Backbone interact. energy: 0.043 local terms energy: -242.026946 where: bonds (distance) C4'-P energy: -53.143 bonds (distance) P-C4' energy: -41.225 flat angles C4'-P-C4' energy: -56.987 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -56.059 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -915.938629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.938629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.738629 (E_RNA) where: Base-Base interactions energy: -522.310 where: short stacking energy: -201.826 Base-Backbone interact. energy: 8.404 local terms energy: -223.832527 where: bonds (distance) C4'-P energy: -42.365 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -49.179 flat angles P-C4'-P energy: -38.980 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -880.197417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.197417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.797417 (E_RNA) where: Base-Base interactions energy: -476.859 where: short stacking energy: -169.339 Base-Backbone interact. energy: 0.942 local terms energy: -236.880368 where: bonds (distance) C4'-P energy: -55.111 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -60.556 flat angles P-C4'-P energy: -36.608 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -881.081098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.081098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.481098 (E_RNA) where: Base-Base interactions energy: -507.496 where: short stacking energy: -198.356 Base-Backbone interact. energy: -0.777 local terms energy: -207.207644 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -52.272 flat angles C4'-P-C4' energy: -39.260 flat angles P-C4'-P energy: -39.348 tors. eta vs tors. theta energy: -44.038 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -897.979108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.979108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.379108 (E_RNA) where: Base-Base interactions energy: -481.521 where: short stacking energy: -178.703 Base-Backbone interact. energy: -2.423 local terms energy: -239.434990 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -57.524 flat angles C4'-P-C4' energy: -63.815 flat angles P-C4'-P energy: -32.811 tors. eta vs tors. theta energy: -43.430 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1136.930990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.930990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.330990 (E_RNA) where: Base-Base interactions energy: -661.355 where: short stacking energy: -271.850 Base-Backbone interact. energy: -0.910 local terms energy: -300.065248 where: bonds (distance) C4'-P energy: -57.039 bonds (distance) P-C4' energy: -59.932 flat angles C4'-P-C4' energy: -61.411 flat angles P-C4'-P energy: -38.092 tors. eta vs tors. theta energy: -83.590 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1101.293968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.293968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.693968 (E_RNA) where: Base-Base interactions energy: -653.165 where: short stacking energy: -257.428 Base-Backbone interact. energy: -1.309 local terms energy: -272.219125 where: bonds (distance) C4'-P energy: -51.419 bonds (distance) P-C4' energy: -49.895 flat angles C4'-P-C4' energy: -62.943 flat angles P-C4'-P energy: -39.697 tors. eta vs tors. theta energy: -68.266 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1058.623331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.623331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.223331 (E_RNA) where: Base-Base interactions energy: -616.800 where: short stacking energy: -244.931 Base-Backbone interact. energy: 1.907 local terms energy: -267.329736 where: bonds (distance) C4'-P energy: -48.024 bonds (distance) P-C4' energy: -51.121 flat angles C4'-P-C4' energy: -52.344 flat angles P-C4'-P energy: -42.174 tors. eta vs tors. theta energy: -73.667 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1018.625429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.625429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.025429 (E_RNA) where: Base-Base interactions energy: -583.940 where: short stacking energy: -225.835 Base-Backbone interact. energy: -0.528 local terms energy: -259.557862 where: bonds (distance) C4'-P energy: -55.837 bonds (distance) P-C4' energy: -50.897 flat angles C4'-P-C4' energy: -55.958 flat angles P-C4'-P energy: -36.235 tors. eta vs tors. theta energy: -60.631 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -984.710535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.710535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.510535 (E_RNA) where: Base-Base interactions energy: -574.104 where: short stacking energy: -228.898 Base-Backbone interact. energy: -0.335 local terms energy: -232.070843 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -52.423 flat angles P-C4'-P energy: -40.502 tors. eta vs tors. theta energy: -52.240 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -988.088902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.088902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.488902 (E_RNA) where: Base-Base interactions energy: -555.550 where: short stacking energy: -223.095 Base-Backbone interact. energy: -0.971 local terms energy: -256.967591 where: bonds (distance) C4'-P energy: -55.933 bonds (distance) P-C4' energy: -56.490 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -61.187 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -986.096034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.096034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.896034 (E_RNA) where: Base-Base interactions energy: -586.211 where: short stacking energy: -221.653 Base-Backbone interact. energy: -2.799 local terms energy: -218.885926 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -66.930 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -924.075272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.075272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.075272 (E_RNA) where: Base-Base interactions energy: -515.431 where: short stacking energy: -194.290 Base-Backbone interact. energy: -0.509 local terms energy: -228.135206 where: bonds (distance) C4'-P energy: -51.844 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -48.540 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -57.990 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -866.088582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.088582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.888582 (E_RNA) where: Base-Base interactions energy: -484.412 where: short stacking energy: -173.963 Base-Backbone interact. energy: -1.100 local terms energy: -211.377481 where: bonds (distance) C4'-P energy: -48.535 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -54.000 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -870.557471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.557471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.757471 (E_RNA) where: Base-Base interactions energy: -481.348 where: short stacking energy: -185.864 Base-Backbone interact. energy: -1.313 local terms energy: -215.097016 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1131.923135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.923135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.923135 (E_RNA) where: Base-Base interactions energy: -673.394 where: short stacking energy: -263.729 Base-Backbone interact. energy: -0.569 local terms energy: -277.960254 where: bonds (distance) C4'-P energy: -47.248 bonds (distance) P-C4' energy: -58.306 flat angles C4'-P-C4' energy: -58.101 flat angles P-C4'-P energy: -41.153 tors. eta vs tors. theta energy: -73.153 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1122.528452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.528452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.328452 (E_RNA) where: Base-Base interactions energy: -649.827 where: short stacking energy: -267.886 Base-Backbone interact. energy: 1.918 local terms energy: -296.419749 where: bonds (distance) C4'-P energy: -52.644 bonds (distance) P-C4' energy: -58.237 flat angles C4'-P-C4' energy: -62.147 flat angles P-C4'-P energy: -49.043 tors. eta vs tors. theta energy: -74.349 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1068.500598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.500598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.300598 (E_RNA) where: Base-Base interactions energy: -622.230 where: short stacking energy: -250.333 Base-Backbone interact. energy: -0.586 local terms energy: -267.484676 where: bonds (distance) C4'-P energy: -45.242 bonds (distance) P-C4' energy: -52.919 flat angles C4'-P-C4' energy: -57.506 flat angles P-C4'-P energy: -38.622 tors. eta vs tors. theta energy: -73.196 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1008.537982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.537982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.337982 (E_RNA) where: Base-Base interactions energy: -581.713 where: short stacking energy: -238.129 Base-Backbone interact. energy: 1.431 local terms energy: -259.055489 where: bonds (distance) C4'-P energy: -51.101 bonds (distance) P-C4' energy: -46.358 flat angles C4'-P-C4' energy: -57.279 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -70.006 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -988.846200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.846200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.846200 (E_RNA) where: Base-Base interactions energy: -568.341 where: short stacking energy: -226.870 Base-Backbone interact. energy: 2.297 local terms energy: -242.803018 where: bonds (distance) C4'-P energy: -51.745 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -53.694 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -65.910 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -969.714833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.714833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.514833 (E_RNA) where: Base-Base interactions energy: -544.233 where: short stacking energy: -217.649 Base-Backbone interact. energy: -2.163 local terms energy: -245.118514 where: bonds (distance) C4'-P energy: -41.382 bonds (distance) P-C4' energy: -47.115 flat angles C4'-P-C4' energy: -56.487 flat angles P-C4'-P energy: -35.964 tors. eta vs tors. theta energy: -64.169 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -979.031193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.031193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.831193 (E_RNA) where: Base-Base interactions energy: -562.549 where: short stacking energy: -223.816 Base-Backbone interact. energy: 0.631 local terms energy: -238.913301 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -50.173 flat angles C4'-P-C4' energy: -42.517 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -64.892 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -891.815029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.815029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.415029 (E_RNA) where: Base-Base interactions energy: -520.451 where: short stacking energy: -197.550 Base-Backbone interact. energy: 1.238 local terms energy: -196.202203 where: bonds (distance) C4'-P energy: -32.714 bonds (distance) P-C4' energy: -45.608 flat angles C4'-P-C4' energy: -42.528 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -894.086205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.086205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.086205 (E_RNA) where: Base-Base interactions energy: -497.069 where: short stacking energy: -168.288 Base-Backbone interact. energy: -2.139 local terms energy: -214.878559 where: bonds (distance) C4'-P energy: -44.717 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -52.423 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -42.921 Dist. restrs. and SS energy: -180.000 (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: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -849.171685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.171685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.371685 (E_RNA) where: Base-Base interactions energy: -467.797 where: short stacking energy: -181.058 Base-Backbone interact. energy: -0.596 local terms energy: -207.978575 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -47.525 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -44.200 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1131.773337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.773337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.973337 (E_RNA) where: Base-Base interactions energy: -679.048 where: short stacking energy: -251.141 Base-Backbone interact. energy: -1.653 local terms energy: -278.272600 where: bonds (distance) C4'-P energy: -53.996 bonds (distance) P-C4' energy: -51.036 flat angles C4'-P-C4' energy: -60.305 flat angles P-C4'-P energy: -39.059 tors. eta vs tors. theta energy: -73.877 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1135.712255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.712255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.512255 (E_RNA) where: Base-Base interactions energy: -675.084 where: short stacking energy: -282.275 Base-Backbone interact. energy: 0.225 local terms energy: -282.653370 where: bonds (distance) C4'-P energy: -60.846 bonds (distance) P-C4' energy: -51.834 flat angles C4'-P-C4' energy: -57.029 flat angles P-C4'-P energy: -39.257 tors. eta vs tors. theta energy: -73.687 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1077.017554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.017554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.017554 (E_RNA) where: Base-Base interactions energy: -623.850 where: short stacking energy: -240.277 Base-Backbone interact. energy: -1.180 local terms energy: -271.987477 where: bonds (distance) C4'-P energy: -49.713 bonds (distance) P-C4' energy: -60.743 flat angles C4'-P-C4' energy: -53.897 flat angles P-C4'-P energy: -36.214 tors. eta vs tors. theta energy: -71.420 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1020.422982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.422982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.222982 (E_RNA) where: Base-Base interactions energy: -591.466 where: short stacking energy: -237.013 Base-Backbone interact. energy: -1.033 local terms energy: -249.723963 where: bonds (distance) C4'-P energy: -50.251 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -60.893 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -56.962 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1014.212547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.212547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.612547 (E_RNA) where: Base-Base interactions energy: -594.092 where: short stacking energy: -242.153 Base-Backbone interact. energy: 2.301 local terms energy: -247.820889 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -53.791 flat angles C4'-P-C4' energy: -60.375 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -67.804 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -988.788467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.788467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.588467 (E_RNA) where: Base-Base interactions energy: -568.486 where: short stacking energy: -232.343 Base-Backbone interact. energy: -1.313 local terms energy: -240.789758 where: bonds (distance) C4'-P energy: -51.462 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -47.788 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -60.983 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -974.633267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.633267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.033267 (E_RNA) where: Base-Base interactions energy: -563.458 where: short stacking energy: -221.886 Base-Backbone interact. energy: 1.047 local terms energy: -237.622243 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -47.837 flat angles C4'-P-C4' energy: -50.396 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -60.563 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -918.648151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.648151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.048151 (E_RNA) where: Base-Base interactions energy: -535.374 where: short stacking energy: -200.462 Base-Backbone interact. energy: -0.517 local terms energy: -208.157489 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -43.523 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -922.987954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.987954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.387954 (E_RNA) where: Base-Base interactions energy: -520.126 where: short stacking energy: -219.670 Base-Backbone interact. energy: 0.369 local terms energy: -228.630449 where: bonds (distance) C4'-P energy: -49.041 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -51.080 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -69.001 Dist. restrs. and SS energy: -174.600 (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: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -827.177891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.177891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.777891 (E_RNA) where: Base-Base interactions energy: -464.754 where: short stacking energy: -176.786 Base-Backbone interact. energy: 0.056 local terms energy: -195.079420 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -47.551 flat angles C4'-P-C4' energy: -48.419 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1130.186600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.186600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.986600 (E_RNA) where: Base-Base interactions energy: -666.899 where: short stacking energy: -266.952 Base-Backbone interact. energy: -1.229 local terms energy: -283.858313 where: bonds (distance) C4'-P energy: -54.250 bonds (distance) P-C4' energy: -54.247 flat angles C4'-P-C4' energy: -61.441 flat angles P-C4'-P energy: -45.605 tors. eta vs tors. theta energy: -68.316 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1118.408516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.408516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.208516 (E_RNA) where: Base-Base interactions energy: -655.877 where: short stacking energy: -272.105 Base-Backbone interact. energy: 0.264 local terms energy: -284.594661 where: bonds (distance) C4'-P energy: -49.152 bonds (distance) P-C4' energy: -55.125 flat angles C4'-P-C4' energy: -56.873 flat angles P-C4'-P energy: -46.692 tors. eta vs tors. theta energy: -76.752 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1075.728423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.728423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.128423 (E_RNA) where: Base-Base interactions energy: -625.848 where: short stacking energy: -243.447 Base-Backbone interact. energy: -1.495 local terms energy: -273.785196 where: bonds (distance) C4'-P energy: -47.887 bonds (distance) P-C4' energy: -57.165 flat angles C4'-P-C4' energy: -57.349 flat angles P-C4'-P energy: -41.311 tors. eta vs tors. theta energy: -70.073 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -998.350212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.350212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.150212 (E_RNA) where: Base-Base interactions energy: -573.877 where: short stacking energy: -228.148 Base-Backbone interact. energy: 4.289 local terms energy: -259.561939 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -59.278 flat angles C4'-P-C4' energy: -56.848 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -67.113 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1002.611235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.611235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.211235 (E_RNA) where: Base-Base interactions energy: -564.102 where: short stacking energy: -231.419 Base-Backbone interact. energy: -0.202 local terms energy: -261.906615 where: bonds (distance) C4'-P energy: -54.960 bonds (distance) P-C4' energy: -52.716 flat angles C4'-P-C4' energy: -47.961 flat angles P-C4'-P energy: -40.962 tors. eta vs tors. theta energy: -65.308 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1007.693277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.693277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.293277 (E_RNA) where: Base-Base interactions energy: -596.523 where: short stacking energy: -227.904 Base-Backbone interact. energy: 2.613 local terms energy: -237.383131 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -52.062 flat angles P-C4'-P energy: -34.972 tors. eta vs tors. theta energy: -61.939 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -955.043053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.043053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.443053 (E_RNA) where: Base-Base interactions energy: -552.231 where: short stacking energy: -220.407 Base-Backbone interact. energy: -0.137 local terms energy: -228.074644 where: bonds (distance) C4'-P energy: -36.771 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -60.876 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -67.134 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -896.803936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.803936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.603936 (E_RNA) where: Base-Base interactions energy: -519.892 where: short stacking energy: -187.834 Base-Backbone interact. energy: 1.178 local terms energy: -199.889853 where: bonds (distance) C4'-P energy: -48.390 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -925.046367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.046367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.846367 (E_RNA) where: Base-Base interactions energy: -523.596 where: short stacking energy: -200.825 Base-Backbone interact. energy: -2.160 local terms energy: -221.091006 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: -43.882 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -847.562243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.562243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.362243 (E_RNA) where: Base-Base interactions energy: -452.424 where: short stacking energy: -170.166 Base-Backbone interact. energy: 0.821 local terms energy: -217.759648 where: bonds (distance) C4'-P energy: -52.936 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -52.764 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1118.613791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.613791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.613791 (E_RNA) where: Base-Base interactions energy: -648.391 where: short stacking energy: -251.291 Base-Backbone interact. energy: -2.535 local terms energy: -287.688133 where: bonds (distance) C4'-P energy: -47.821 bonds (distance) P-C4' energy: -62.773 flat angles C4'-P-C4' energy: -64.070 flat angles P-C4'-P energy: -45.751 tors. eta vs tors. theta energy: -67.273 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1092.104405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.104405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.904405 (E_RNA) where: Base-Base interactions energy: -630.617 where: short stacking energy: -250.781 Base-Backbone interact. energy: -0.909 local terms energy: -282.378133 where: bonds (distance) C4'-P energy: -57.840 bonds (distance) P-C4' energy: -56.458 flat angles C4'-P-C4' energy: -61.859 flat angles P-C4'-P energy: -42.676 tors. eta vs tors. theta energy: -63.545 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1111.156900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.156900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.956900 (E_RNA) where: Base-Base interactions energy: -641.614 where: short stacking energy: -267.145 Base-Backbone interact. energy: -1.046 local terms energy: -290.296013 where: bonds (distance) C4'-P energy: -50.353 bonds (distance) P-C4' energy: -50.845 flat angles C4'-P-C4' energy: -67.141 flat angles P-C4'-P energy: -38.637 tors. eta vs tors. theta energy: -83.321 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1004.001665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.001665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.401665 (E_RNA) where: Base-Base interactions energy: -594.636 where: short stacking energy: -242.788 Base-Backbone interact. energy: 0.227 local terms energy: -234.993246 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -47.563 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -64.322 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1012.636200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.636200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.436200 (E_RNA) where: Base-Base interactions energy: -592.635 where: short stacking energy: -232.665 Base-Backbone interact. energy: -0.452 local terms energy: -250.349267 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -47.917 flat angles C4'-P-C4' energy: -54.946 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -72.930 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -998.631327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.631327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.831327 (E_RNA) where: Base-Base interactions energy: -587.610 where: short stacking energy: -229.173 Base-Backbone interact. energy: 0.371 local terms energy: -238.592378 where: bonds (distance) C4'-P energy: -48.863 bonds (distance) P-C4' energy: -47.269 flat angles C4'-P-C4' energy: -47.986 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -61.953 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -970.778160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.778160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.378160 (E_RNA) where: Base-Base interactions energy: -556.584 where: short stacking energy: -202.648 Base-Backbone interact. energy: -0.769 local terms energy: -246.025017 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -48.248 flat angles C4'-P-C4' energy: -58.112 flat angles P-C4'-P energy: -38.317 tors. eta vs tors. theta energy: -58.639 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -953.415591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.415591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.015591 (E_RNA) where: Base-Base interactions energy: -535.013 where: short stacking energy: -202.337 Base-Backbone interact. energy: -0.422 local terms energy: -241.581336 where: bonds (distance) C4'-P energy: -47.429 bonds (distance) P-C4' energy: -51.354 flat angles C4'-P-C4' energy: -51.876 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -58.946 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -882.554182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.554182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.754182 (E_RNA) where: Base-Base interactions energy: -511.357 where: short stacking energy: -184.955 Base-Backbone interact. energy: -0.493 local terms energy: -197.903529 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -48.197 flat angles C4'-P-C4' energy: -47.159 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: -172.800 (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: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -847.043071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.043071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.643071 (E_RNA) where: Base-Base interactions energy: -478.021 where: short stacking energy: -184.985 Base-Backbone interact. energy: -1.600 local terms energy: -191.021790 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -47.147 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -41.827 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1139.037287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.037287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.637287 (E_RNA) where: Base-Base interactions energy: -666.856 where: short stacking energy: -274.110 Base-Backbone interact. energy: -1.161 local terms energy: -294.620785 where: bonds (distance) C4'-P energy: -56.799 bonds (distance) P-C4' energy: -55.757 flat angles C4'-P-C4' energy: -66.139 flat angles P-C4'-P energy: -43.663 tors. eta vs tors. theta energy: -72.263 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1055.682360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.682360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.482360 (E_RNA) where: Base-Base interactions energy: -616.029 where: short stacking energy: -243.256 Base-Backbone interact. energy: -0.619 local terms energy: -260.834877 where: bonds (distance) C4'-P energy: -53.495 bonds (distance) P-C4' energy: -54.580 flat angles C4'-P-C4' energy: -54.793 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -60.393 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1099.647758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.647758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.447758 (E_RNA) where: Base-Base interactions energy: -634.454 where: short stacking energy: -268.216 Base-Backbone interact. energy: -0.042 local terms energy: -286.951676 where: bonds (distance) C4'-P energy: -54.730 bonds (distance) P-C4' energy: -51.189 flat angles C4'-P-C4' energy: -61.064 flat angles P-C4'-P energy: -43.512 tors. eta vs tors. theta energy: -76.457 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1010.850698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.850698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.250698 (E_RNA) where: Base-Base interactions energy: -570.837 where: short stacking energy: -224.167 Base-Backbone interact. energy: -1.994 local terms energy: -263.419921 where: bonds (distance) C4'-P energy: -47.528 bonds (distance) P-C4' energy: -53.936 flat angles C4'-P-C4' energy: -61.785 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -70.386 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1006.861533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.861533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.661533 (E_RNA) where: Base-Base interactions energy: -582.966 where: short stacking energy: -250.592 Base-Backbone interact. energy: 0.180 local terms energy: -254.875428 where: bonds (distance) C4'-P energy: -48.131 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -56.288 flat angles P-C4'-P energy: -38.577 tors. eta vs tors. theta energy: -70.038 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -998.780118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.780118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.380118 (E_RNA) where: Base-Base interactions energy: -579.589 where: short stacking energy: -228.952 Base-Backbone interact. energy: -0.864 local terms energy: -241.927774 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -52.884 flat angles P-C4'-P energy: -35.847 tors. eta vs tors. theta energy: -69.424 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1006.889314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.889314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.689314 (E_RNA) where: Base-Base interactions energy: -562.105 where: short stacking energy: -232.858 Base-Backbone interact. energy: -1.462 local terms energy: -265.122377 where: bonds (distance) C4'-P energy: -56.587 bonds (distance) P-C4' energy: -45.368 flat angles C4'-P-C4' energy: -55.636 flat angles P-C4'-P energy: -34.749 tors. eta vs tors. theta energy: -72.783 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -976.337845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.337845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.337845 (E_RNA) where: Base-Base interactions energy: -561.368 where: short stacking energy: -204.776 Base-Backbone interact. energy: -0.879 local terms energy: -234.090824 where: bonds (distance) C4'-P energy: -48.291 bonds (distance) P-C4' energy: -49.733 flat angles C4'-P-C4' energy: -48.011 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -55.700 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -885.558547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.558547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.358547 (E_RNA) where: Base-Base interactions energy: -491.387 where: short stacking energy: -181.237 Base-Backbone interact. energy: -0.591 local terms energy: -215.380243 where: bonds (distance) C4'-P energy: -46.839 bonds (distance) P-C4' energy: -44.451 flat angles C4'-P-C4' energy: -63.312 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -869.158841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.158841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.958841 (E_RNA) where: Base-Base interactions energy: -511.315 where: short stacking energy: -184.776 Base-Backbone interact. energy: -1.624 local terms energy: -187.019493 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -37.013 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1142.297456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.297456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.297456 (E_RNA) where: Base-Base interactions energy: -661.640 where: short stacking energy: -263.181 Base-Backbone interact. energy: -2.931 local terms energy: -297.726810 where: bonds (distance) C4'-P energy: -58.012 bonds (distance) P-C4' energy: -62.294 flat angles C4'-P-C4' energy: -66.983 flat angles P-C4'-P energy: -41.732 tors. eta vs tors. theta energy: -68.706 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1111.281334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.281334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.081334 (E_RNA) where: Base-Base interactions energy: -637.164 where: short stacking energy: -267.994 Base-Backbone interact. energy: -1.922 local terms energy: -293.995224 where: bonds (distance) C4'-P energy: -56.545 bonds (distance) P-C4' energy: -58.621 flat angles C4'-P-C4' energy: -59.118 flat angles P-C4'-P energy: -46.477 tors. eta vs tors. theta energy: -73.235 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1067.012870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.012870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.412870 (E_RNA) where: Base-Base interactions energy: -615.508 where: short stacking energy: -246.088 Base-Backbone interact. energy: -0.686 local terms energy: -276.218519 where: bonds (distance) C4'-P energy: -55.807 bonds (distance) P-C4' energy: -53.343 flat angles C4'-P-C4' energy: -59.291 flat angles P-C4'-P energy: -41.641 tors. eta vs tors. theta energy: -66.136 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1037.195809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.195809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.195809 (E_RNA) where: Base-Base interactions energy: -606.495 where: short stacking energy: -241.295 Base-Backbone interact. energy: -1.903 local terms energy: -248.797541 where: bonds (distance) C4'-P energy: -52.226 bonds (distance) P-C4' energy: -53.182 flat angles C4'-P-C4' energy: -50.201 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -64.771 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -995.450878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.450878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.450878 (E_RNA) where: Base-Base interactions energy: -588.917 where: short stacking energy: -240.790 Base-Backbone interact. energy: 0.042 local terms energy: -235.575268 where: bonds (distance) C4'-P energy: -48.850 bonds (distance) P-C4' energy: -44.106 flat angles C4'-P-C4' energy: -56.762 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -62.368 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1010.463291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.463291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.463291 (E_RNA) where: Base-Base interactions energy: -582.384 where: short stacking energy: -233.275 Base-Backbone interact. energy: -0.102 local terms energy: -247.977640 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -54.912 flat angles C4'-P-C4' energy: -55.333 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -72.093 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -970.244786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.244786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.644786 (E_RNA) where: Base-Base interactions energy: -562.761 where: short stacking energy: -202.668 Base-Backbone interact. energy: 1.050 local terms energy: -233.933940 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -48.367 flat angles C4'-P-C4' energy: -55.758 flat angles P-C4'-P energy: -38.937 tors. eta vs tors. theta energy: -58.687 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -968.208832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.208832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.608832 (E_RNA) where: Base-Base interactions energy: -560.545 where: short stacking energy: -213.023 Base-Backbone interact. energy: 0.350 local terms energy: -233.413734 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -45.581 flat angles C4'-P-C4' energy: -57.054 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -57.479 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -906.105486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.105486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.105486 (E_RNA) where: Base-Base interactions energy: -512.849 where: short stacking energy: -199.603 Base-Backbone interact. energy: 1.037 local terms energy: -223.293788 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -55.449 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -56.815 Dist. restrs. and SS energy: -171.000 (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: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -844.056092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.056092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.856092 (E_RNA) where: Base-Base interactions energy: -468.509 where: short stacking energy: -188.658 Base-Backbone interact. energy: 0.505 local terms energy: -206.851608 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -45.313 flat angles C4'-P-C4' energy: -44.194 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1134.808750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.808750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.608750 (E_RNA) where: Base-Base interactions energy: -658.456 where: short stacking energy: -285.035 Base-Backbone interact. energy: -0.147 local terms energy: -298.005587 where: bonds (distance) C4'-P energy: -50.982 bonds (distance) P-C4' energy: -55.103 flat angles C4'-P-C4' energy: -60.675 flat angles P-C4'-P energy: -49.447 tors. eta vs tors. theta energy: -81.800 Dist. restrs. and SS energy: -178.200 (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: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1121.083879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.083879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.883879 (E_RNA) where: Base-Base interactions energy: -672.371 where: short stacking energy: -275.622 Base-Backbone interact. energy: -3.182 local terms energy: -267.330822 where: bonds (distance) C4'-P energy: -46.879 bonds (distance) P-C4' energy: -47.425 flat angles C4'-P-C4' energy: -61.286 flat angles P-C4'-P energy: -40.609 tors. eta vs tors. theta energy: -71.132 Dist. restrs. and SS energy: -178.200 (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: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1027.766121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.766121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.166121 (E_RNA) where: Base-Base interactions energy: -579.853 where: short stacking energy: -231.244 Base-Backbone interact. energy: -1.853 local terms energy: -271.459679 where: bonds (distance) C4'-P energy: -63.902 bonds (distance) P-C4' energy: -49.658 flat angles C4'-P-C4' energy: -60.651 flat angles P-C4'-P energy: -45.188 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1034.334222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.334222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.334222 (E_RNA) where: Base-Base interactions energy: -598.752 where: short stacking energy: -225.493 Base-Backbone interact. energy: -0.478 local terms energy: -255.104355 where: bonds (distance) C4'-P energy: -50.613 bonds (distance) P-C4' energy: -55.446 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -38.593 tors. eta vs tors. theta energy: -58.765 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -996.891615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.891615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.291615 (E_RNA) where: Base-Base interactions energy: -577.457 where: short stacking energy: -213.070 Base-Backbone interact. energy: 0.009 local terms energy: -244.843772 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -51.439 flat angles C4'-P-C4' energy: -52.838 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -62.199 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -988.763228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.763228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.163228 (E_RNA) where: Base-Base interactions energy: -562.955 where: short stacking energy: -227.159 Base-Backbone interact. energy: -1.067 local terms energy: -250.141718 where: bonds (distance) C4'-P energy: -49.450 bonds (distance) P-C4' energy: -50.658 flat angles C4'-P-C4' energy: -55.599 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -64.516 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -954.326333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.326333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.326333 (E_RNA) where: Base-Base interactions energy: -537.857 where: short stacking energy: -219.229 Base-Backbone interact. energy: -0.397 local terms energy: -236.071648 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -52.459 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -67.218 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -961.733452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.733452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.733452 (E_RNA) where: Base-Base interactions energy: -548.595 where: short stacking energy: -222.732 Base-Backbone interact. energy: -0.125 local terms energy: -233.013879 where: bonds (distance) C4'-P energy: -34.958 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -56.251 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -66.063 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -916.073761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.073761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.273761 (E_RNA) where: Base-Base interactions energy: -519.627 where: short stacking energy: -195.087 Base-Backbone interact. energy: 1.930 local terms energy: -225.576670 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -46.085 flat angles P-C4'-P energy: -39.418 tors. eta vs tors. theta energy: -55.607 Dist. restrs. and SS energy: -172.800 (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: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -865.331458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.331458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.131458 (E_RNA) where: Base-Base interactions energy: -486.790 where: short stacking energy: -173.899 Base-Backbone interact. energy: 1.579 local terms energy: -210.920493 where: bonds (distance) C4'-P energy: -53.701 bonds (distance) P-C4' energy: -49.060 flat angles C4'-P-C4' energy: -52.481 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1131.515682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.515682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.515682 (E_RNA) where: Base-Base interactions energy: -677.907 where: short stacking energy: -288.329 Base-Backbone interact. energy: -1.017 local terms energy: -272.591728 where: bonds (distance) C4'-P energy: -54.610 bonds (distance) P-C4' energy: -50.735 flat angles C4'-P-C4' energy: -53.454 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -76.221 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1121.257028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.257028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.057028 (E_RNA) where: Base-Base interactions energy: -649.503 where: short stacking energy: -254.882 Base-Backbone interact. energy: -0.399 local terms energy: -293.154952 where: bonds (distance) C4'-P energy: -53.676 bonds (distance) P-C4' energy: -58.525 flat angles C4'-P-C4' energy: -61.571 flat angles P-C4'-P energy: -45.599 tors. eta vs tors. theta energy: -73.785 Dist. restrs. and SS energy: -178.200 (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: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1042.217324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.217324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.017324 (E_RNA) where: Base-Base interactions energy: -586.672 where: short stacking energy: -239.350 Base-Backbone interact. energy: 3.455 local terms energy: -280.799933 where: bonds (distance) C4'-P energy: -50.497 bonds (distance) P-C4' energy: -62.608 flat angles C4'-P-C4' energy: -53.702 flat angles P-C4'-P energy: -45.505 tors. eta vs tors. theta energy: -68.488 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1038.085890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.085890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.285890 (E_RNA) where: Base-Base interactions energy: -622.575 where: short stacking energy: -236.334 Base-Backbone interact. energy: -1.818 local terms energy: -240.893393 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -51.717 flat angles C4'-P-C4' energy: -52.184 flat angles P-C4'-P energy: -34.732 tors. eta vs tors. theta energy: -67.994 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -973.244020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.244020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.844020 (E_RNA) where: Base-Base interactions energy: -571.611 where: short stacking energy: -216.212 Base-Backbone interact. energy: 4.227 local terms energy: -229.459756 where: bonds (distance) C4'-P energy: -50.804 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -61.065 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1016.497946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.497946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.297946 (E_RNA) where: Base-Base interactions energy: -580.551 where: short stacking energy: -227.519 Base-Backbone interact. energy: -0.846 local terms energy: -256.901185 where: bonds (distance) C4'-P energy: -53.163 bonds (distance) P-C4' energy: -55.703 flat angles C4'-P-C4' energy: -52.781 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -66.219 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -965.747649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.747649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.747649 (E_RNA) where: Base-Base interactions energy: -553.013 where: short stacking energy: -225.909 Base-Backbone interact. energy: 1.450 local terms energy: -234.184387 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -51.505 flat angles C4'-P-C4' energy: -55.039 flat angles P-C4'-P energy: -35.241 tors. eta vs tors. theta energy: -61.040 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -950.112725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.112725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.912725 (E_RNA) where: Base-Base interactions energy: -542.858 where: short stacking energy: -218.914 Base-Backbone interact. energy: -0.956 local terms energy: -228.098975 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -35.773 flat angles C4'-P-C4' energy: -61.430 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -60.158 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -913.892385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.892385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.292385 (E_RNA) where: Base-Base interactions energy: -505.871 where: short stacking energy: -181.776 Base-Backbone interact. energy: -1.841 local terms energy: -231.580353 where: bonds (distance) C4'-P energy: -52.022 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -55.146 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: -174.600 (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: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -862.015591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.015591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.015591 (E_RNA) where: Base-Base interactions energy: -495.151 where: short stacking energy: -177.265 Base-Backbone interact. energy: -0.555 local terms energy: -195.309242 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -50.816 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1132.616153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.616153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.416153 (E_RNA) where: Base-Base interactions energy: -661.373 where: short stacking energy: -268.392 Base-Backbone interact. energy: -0.566 local terms energy: -292.476835 where: bonds (distance) C4'-P energy: -52.997 bonds (distance) P-C4' energy: -58.576 flat angles C4'-P-C4' energy: -62.073 flat angles P-C4'-P energy: -44.323 tors. eta vs tors. theta energy: -74.508 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1127.406328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.406328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.206328 (E_RNA) where: Base-Base interactions energy: -655.006 where: short stacking energy: -269.952 Base-Backbone interact. energy: 0.829 local terms energy: -295.029608 where: bonds (distance) C4'-P energy: -52.283 bonds (distance) P-C4' energy: -57.382 flat angles C4'-P-C4' energy: -62.778 flat angles P-C4'-P energy: -45.450 tors. eta vs tors. theta energy: -77.136 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1052.277364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.277364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.277364 (E_RNA) where: Base-Base interactions energy: -624.716 where: short stacking energy: -262.638 Base-Backbone interact. energy: 0.356 local terms energy: -247.916959 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -53.165 flat angles C4'-P-C4' energy: -54.157 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -67.928 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1031.146175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.146175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.746175 (E_RNA) where: Base-Base interactions energy: -584.585 where: short stacking energy: -224.028 Base-Backbone interact. energy: -1.504 local terms energy: -268.657635 where: bonds (distance) C4'-P energy: -53.980 bonds (distance) P-C4' energy: -53.368 flat angles C4'-P-C4' energy: -58.983 flat angles P-C4'-P energy: -38.191 tors. eta vs tors. theta energy: -64.135 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1021.614582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.614582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.614582 (E_RNA) where: Base-Base interactions energy: -578.815 where: short stacking energy: -230.451 Base-Backbone interact. energy: -0.036 local terms energy: -262.763581 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -59.399 flat angles C4'-P-C4' energy: -52.400 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: -74.933 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -982.352004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.352004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.352004 (E_RNA) where: Base-Base interactions energy: -567.499 where: short stacking energy: -230.890 Base-Backbone interact. energy: -0.971 local terms energy: -242.881777 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -53.175 flat angles C4'-P-C4' energy: -53.587 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -58.850 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -977.009956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.009956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.809956 (E_RNA) where: Base-Base interactions energy: -566.406 where: short stacking energy: -212.853 Base-Backbone interact. energy: 1.389 local terms energy: -233.793583 where: bonds (distance) C4'-P energy: -34.544 bonds (distance) P-C4' energy: -51.551 flat angles C4'-P-C4' energy: -54.268 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -64.795 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -953.190219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.190219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.590219 (E_RNA) where: Base-Base interactions energy: -544.080 where: short stacking energy: -216.411 Base-Backbone interact. energy: -1.404 local terms energy: -233.106035 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -51.480 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -66.020 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -920.440017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.440017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.240017 (E_RNA) where: Base-Base interactions energy: -517.570 where: short stacking energy: -182.367 Base-Backbone interact. energy: -1.414 local terms energy: -223.256176 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -52.914 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -855.004909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.004909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.604909 (E_RNA) where: Base-Base interactions energy: -474.243 where: short stacking energy: -181.352 Base-Backbone interact. energy: -0.441 local terms energy: -203.920752 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1129.761576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.761576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.761576 (E_RNA) where: Base-Base interactions energy: -663.639 where: short stacking energy: -261.004 Base-Backbone interact. energy: 0.679 local terms energy: -286.801697 where: bonds (distance) C4'-P energy: -49.680 bonds (distance) P-C4' energy: -56.923 flat angles C4'-P-C4' energy: -60.678 flat angles P-C4'-P energy: -47.723 tors. eta vs tors. theta energy: -71.796 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1118.445579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.445579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.245579 (E_RNA) where: Base-Base interactions energy: -644.293 where: short stacking energy: -268.907 Base-Backbone interact. energy: -0.405 local terms energy: -295.547471 where: bonds (distance) C4'-P energy: -62.406 bonds (distance) P-C4' energy: -61.640 flat angles C4'-P-C4' energy: -62.295 flat angles P-C4'-P energy: -36.455 tors. eta vs tors. theta energy: -72.752 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1073.512588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.512588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.112588 (E_RNA) where: Base-Base interactions energy: -626.375 where: short stacking energy: -254.029 Base-Backbone interact. energy: 1.376 local terms energy: -272.113771 where: bonds (distance) C4'-P energy: -59.913 bonds (distance) P-C4' energy: -47.301 flat angles C4'-P-C4' energy: -52.268 flat angles P-C4'-P energy: -39.279 tors. eta vs tors. theta energy: -73.353 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1055.613923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.613923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.213923 (E_RNA) where: Base-Base interactions energy: -609.021 where: short stacking energy: -250.565 Base-Backbone interact. energy: 2.013 local terms energy: -272.205458 where: bonds (distance) C4'-P energy: -52.421 bonds (distance) P-C4' energy: -51.060 flat angles C4'-P-C4' energy: -60.861 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -73.187 Dist. restrs. and SS energy: -176.400 (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: 87 Temperature: 1.100000 Total energy: -1004.865355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.865355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.265355 (E_RNA) where: Base-Base interactions energy: -563.533 where: short stacking energy: -221.360 Base-Backbone interact. energy: -0.019 local terms energy: -266.713351 where: bonds (distance) C4'-P energy: -53.427 bonds (distance) P-C4' energy: -56.275 flat angles C4'-P-C4' energy: -58.348 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -67.396 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -994.883262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.883262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.683262 (E_RNA) where: Base-Base interactions energy: -571.984 where: short stacking energy: -239.132 Base-Backbone interact. energy: -1.165 local terms energy: -243.534063 where: bonds (distance) C4'-P energy: -52.970 bonds (distance) P-C4' energy: -53.218 flat angles C4'-P-C4' energy: -44.736 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -65.754 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -935.222743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.222743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.022743 (E_RNA) where: Base-Base interactions energy: -534.695 where: short stacking energy: -200.191 Base-Backbone interact. energy: 0.201 local terms energy: -222.529043 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -53.946 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -53.332 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -946.226820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.226820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.026820 (E_RNA) where: Base-Base interactions energy: -528.268 where: short stacking energy: -200.627 Base-Backbone interact. energy: -0.950 local terms energy: -238.808770 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -58.155 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -59.272 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -898.107289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.107289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.107289 (E_RNA) where: Base-Base interactions energy: -500.903 where: short stacking energy: -187.827 Base-Backbone interact. energy: 0.953 local terms energy: -218.157332 where: bonds (distance) C4'-P energy: -47.246 bonds (distance) P-C4' energy: -39.805 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -39.513 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: -180.000 (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: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -847.290715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.290715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.490715 (E_RNA) where: Base-Base interactions energy: -490.175 where: short stacking energy: -181.999 Base-Backbone interact. energy: -2.566 local terms energy: -190.749768 where: bonds (distance) C4'-P energy: -37.139 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -54.529 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1128.937646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.937646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.737646 (E_RNA) where: Base-Base interactions energy: -668.722 where: short stacking energy: -263.380 Base-Backbone interact. energy: -1.153 local terms energy: -280.862168 where: bonds (distance) C4'-P energy: -58.555 bonds (distance) P-C4' energy: -54.205 flat angles C4'-P-C4' energy: -58.675 flat angles P-C4'-P energy: -37.576 tors. eta vs tors. theta energy: -71.850 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1107.358385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.358385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.158385 (E_RNA) where: Base-Base interactions energy: -642.637 where: short stacking energy: -261.709 Base-Backbone interact. energy: -0.298 local terms energy: -286.223210 where: bonds (distance) C4'-P energy: -58.236 bonds (distance) P-C4' energy: -59.992 flat angles C4'-P-C4' energy: -59.746 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -74.719 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1072.378511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.378511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.178511 (E_RNA) where: Base-Base interactions energy: -624.544 where: short stacking energy: -252.516 Base-Backbone interact. energy: 0.759 local terms energy: -270.393530 where: bonds (distance) C4'-P energy: -54.462 bonds (distance) P-C4' energy: -51.360 flat angles C4'-P-C4' energy: -55.303 flat angles P-C4'-P energy: -40.845 tors. eta vs tors. theta energy: -68.424 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1049.130154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.130154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.530154 (E_RNA) where: Base-Base interactions energy: -609.802 where: short stacking energy: -231.258 Base-Backbone interact. energy: -0.249 local terms energy: -264.479841 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -49.874 flat angles C4'-P-C4' energy: -58.722 flat angles P-C4'-P energy: -39.993 tors. eta vs tors. theta energy: -70.743 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1031.775680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.775680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.775680 (E_RNA) where: Base-Base interactions energy: -598.793 where: short stacking energy: -246.937 Base-Backbone interact. energy: -1.704 local terms energy: -251.278759 where: bonds (distance) C4'-P energy: -53.330 bonds (distance) P-C4' energy: -37.578 flat angles C4'-P-C4' energy: -51.787 flat angles P-C4'-P energy: -39.299 tors. eta vs tors. theta energy: -69.286 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -963.798922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.798922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.398922 (E_RNA) where: Base-Base interactions energy: -552.445 where: short stacking energy: -194.138 Base-Backbone interact. energy: 3.937 local terms energy: -238.890425 where: bonds (distance) C4'-P energy: -50.410 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -53.436 flat angles P-C4'-P energy: -37.198 tors. eta vs tors. theta energy: -51.915 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -952.627114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.627114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.227114 (E_RNA) where: Base-Base interactions energy: -541.694 where: short stacking energy: -213.592 Base-Backbone interact. energy: -2.585 local terms energy: -231.948683 where: bonds (distance) C4'-P energy: -50.334 bonds (distance) P-C4' energy: -49.828 flat angles C4'-P-C4' energy: -45.826 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -54.896 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -962.763601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.763601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.763601 (E_RNA) where: Base-Base interactions energy: -536.676 where: short stacking energy: -208.805 Base-Backbone interact. energy: -1.761 local terms energy: -244.326847 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -46.265 flat angles C4'-P-C4' energy: -57.443 flat angles P-C4'-P energy: -35.165 tors. eta vs tors. theta energy: -63.307 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -915.056857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.056857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.456857 (E_RNA) where: Base-Base interactions energy: -514.993 where: short stacking energy: -207.702 Base-Backbone interact. energy: 1.988 local terms energy: -227.451664 where: bonds (distance) C4'-P energy: -55.131 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -41.407 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -58.112 Dist. restrs. and SS energy: -174.600 (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: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -845.848886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.848886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.448886 (E_RNA) where: Base-Base interactions energy: -478.611 where: short stacking energy: -176.082 Base-Backbone interact. energy: 2.834 local terms energy: -202.671984 where: bonds (distance) C4'-P energy: -39.942 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -45.597 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1133.700725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.700725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.500725 (E_RNA) where: Base-Base interactions energy: -675.005 where: short stacking energy: -254.521 Base-Backbone interact. energy: -0.172 local terms energy: -280.324315 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -56.918 flat angles C4'-P-C4' energy: -65.210 flat angles P-C4'-P energy: -39.144 tors. eta vs tors. theta energy: -70.385 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1104.063547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.063547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.863547 (E_RNA) where: Base-Base interactions energy: -651.911 where: short stacking energy: -261.548 Base-Backbone interact. energy: 0.680 local terms energy: -274.632378 where: bonds (distance) C4'-P energy: -49.264 bonds (distance) P-C4' energy: -52.046 flat angles C4'-P-C4' energy: -59.273 flat angles P-C4'-P energy: -43.595 tors. eta vs tors. theta energy: -70.453 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1111.487880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.487880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.887880 (E_RNA) where: Base-Base interactions energy: -661.878 where: short stacking energy: -257.329 Base-Backbone interact. energy: 0.032 local terms energy: -275.041802 where: bonds (distance) C4'-P energy: -53.792 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -59.453 flat angles P-C4'-P energy: -39.385 tors. eta vs tors. theta energy: -73.939 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1047.151153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.151153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.151153 (E_RNA) where: Base-Base interactions energy: -613.354 where: short stacking energy: -228.808 Base-Backbone interact. energy: -0.418 local terms energy: -253.378570 where: bonds (distance) C4'-P energy: -47.407 bonds (distance) P-C4' energy: -52.252 flat angles C4'-P-C4' energy: -57.418 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -62.891 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1018.091366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.091366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.091366 (E_RNA) where: Base-Base interactions energy: -587.160 where: short stacking energy: -239.995 Base-Backbone interact. energy: -0.844 local terms energy: -250.087836 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -52.591 flat angles C4'-P-C4' energy: -56.133 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -65.543 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -966.815416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.815416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.015416 (E_RNA) where: Base-Base interactions energy: -559.176 where: short stacking energy: -213.478 Base-Backbone interact. energy: 7.992 local terms energy: -242.831161 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -57.350 flat angles C4'-P-C4' energy: -57.392 flat angles P-C4'-P energy: -40.550 tors. eta vs tors. theta energy: -53.139 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -940.025632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.025632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.825632 (E_RNA) where: Base-Base interactions energy: -536.508 where: short stacking energy: -215.277 Base-Backbone interact. energy: -1.870 local terms energy: -223.447670 where: bonds (distance) C4'-P energy: -51.378 bonds (distance) P-C4' energy: -41.200 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -64.363 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -949.192050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.192050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.992050 (E_RNA) where: Base-Base interactions energy: -528.947 where: short stacking energy: -196.427 Base-Backbone interact. energy: -0.847 local terms energy: -241.198290 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -53.162 flat angles C4'-P-C4' energy: -52.695 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -59.431 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -921.046084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.046084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.446084 (E_RNA) where: Base-Base interactions energy: -513.438 where: short stacking energy: -193.092 Base-Backbone interact. energy: 1.561 local terms energy: -234.569213 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -53.986 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: -174.600 (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: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -848.537042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.537042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.337042 (E_RNA) where: Base-Base interactions energy: -486.866 where: short stacking energy: -178.609 Base-Backbone interact. energy: -0.807 local terms energy: -200.663857 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -43.854 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1146.328210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.328210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.328210 (E_RNA) where: Base-Base interactions energy: -687.169 where: short stacking energy: -263.881 Base-Backbone interact. energy: -0.782 local terms energy: -278.376974 where: bonds (distance) C4'-P energy: -52.449 bonds (distance) P-C4' energy: -58.117 flat angles C4'-P-C4' energy: -55.991 flat angles P-C4'-P energy: -40.791 tors. eta vs tors. theta energy: -71.030 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1102.066563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.066563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.666563 (E_RNA) where: Base-Base interactions energy: -655.606 where: short stacking energy: -255.679 Base-Backbone interact. energy: -0.438 local terms energy: -269.622340 where: bonds (distance) C4'-P energy: -51.821 bonds (distance) P-C4' energy: -53.464 flat angles C4'-P-C4' energy: -52.817 flat angles P-C4'-P energy: -35.575 tors. eta vs tors. theta energy: -75.946 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1044.858454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.858454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.458454 (E_RNA) where: Base-Base interactions energy: -598.306 where: short stacking energy: -249.846 Base-Backbone interact. energy: -1.236 local terms energy: -268.916169 where: bonds (distance) C4'-P energy: -60.161 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -57.418 flat angles P-C4'-P energy: -32.847 tors. eta vs tors. theta energy: -69.985 Dist. restrs. and SS energy: -176.400 (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: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1068.292411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.292411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.092411 (E_RNA) where: Base-Base interactions energy: -619.179 where: short stacking energy: -252.956 Base-Backbone interact. energy: 1.685 local terms energy: -272.598687 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -56.472 flat angles C4'-P-C4' energy: -64.804 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -74.191 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1016.612030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.612030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.412030 (E_RNA) where: Base-Base interactions energy: -583.758 where: short stacking energy: -232.770 Base-Backbone interact. energy: -0.560 local terms energy: -254.094113 where: bonds (distance) C4'-P energy: -51.334 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -58.331 flat angles P-C4'-P energy: -34.257 tors. eta vs tors. theta energy: -68.103 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -950.137689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.137689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.737689 (E_RNA) where: Base-Base interactions energy: -556.152 where: short stacking energy: -208.047 Base-Backbone interact. energy: -0.977 local terms energy: -216.608576 where: bonds (distance) C4'-P energy: -46.548 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -54.975 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -927.241789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.241789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.841789 (E_RNA) where: Base-Base interactions energy: -546.654 where: short stacking energy: -214.041 Base-Backbone interact. energy: 0.742 local terms energy: -204.929553 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -58.782 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -956.507248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.507248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.507248 (E_RNA) where: Base-Base interactions energy: -547.571 where: short stacking energy: -211.570 Base-Backbone interact. energy: -1.026 local terms energy: -236.910429 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -47.227 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -60.008 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -911.118029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.118029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.118029 (E_RNA) where: Base-Base interactions energy: -505.765 where: short stacking energy: -184.076 Base-Backbone interact. energy: -0.789 local terms energy: -224.563579 where: bonds (distance) C4'-P energy: -51.284 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -47.201 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -45.586 Dist. restrs. and SS energy: -180.000 (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: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -831.682601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.682601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.482601 (E_RNA) where: Base-Base interactions energy: -496.450 where: short stacking energy: -191.889 Base-Backbone interact. energy: -0.547 local terms energy: -174.485349 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1139.113337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.113337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.113337 (E_RNA) where: Base-Base interactions energy: -679.383 where: short stacking energy: -279.692 Base-Backbone interact. energy: 0.142 local terms energy: -279.872884 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -50.870 flat angles C4'-P-C4' energy: -62.103 flat angles P-C4'-P energy: -43.466 tors. eta vs tors. theta energy: -78.674 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1094.470373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.470373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.070373 (E_RNA) where: Base-Base interactions energy: -652.605 where: short stacking energy: -261.649 Base-Backbone interact. energy: -1.012 local terms energy: -264.452745 where: bonds (distance) C4'-P energy: -54.068 bonds (distance) P-C4' energy: -49.451 flat angles C4'-P-C4' energy: -62.491 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -68.462 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1058.635603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.635603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.635603 (E_RNA) where: Base-Base interactions energy: -615.736 where: short stacking energy: -226.800 Base-Backbone interact. energy: -2.384 local terms energy: -260.515510 where: bonds (distance) C4'-P energy: -55.983 bonds (distance) P-C4' energy: -56.044 flat angles C4'-P-C4' energy: -57.639 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -56.111 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1039.671189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.671189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.271189 (E_RNA) where: Base-Base interactions energy: -604.735 where: short stacking energy: -243.702 Base-Backbone interact. energy: -1.145 local terms energy: -257.390704 where: bonds (distance) C4'-P energy: -48.255 bonds (distance) P-C4' energy: -54.869 flat angles C4'-P-C4' energy: -54.859 flat angles P-C4'-P energy: -37.393 tors. eta vs tors. theta energy: -62.015 Dist. restrs. and SS energy: -176.400 (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: 91 Temperature: 1.100000 Total energy: -1060.534337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.534337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.134337 (E_RNA) where: Base-Base interactions energy: -606.115 where: short stacking energy: -240.218 Base-Backbone interact. energy: -1.477 local terms energy: -276.542305 where: bonds (distance) C4'-P energy: -57.235 bonds (distance) P-C4' energy: -44.851 flat angles C4'-P-C4' energy: -62.575 flat angles P-C4'-P energy: -43.434 tors. eta vs tors. theta energy: -68.447 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -953.872691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.872691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.272691 (E_RNA) where: Base-Base interactions energy: -541.852 where: short stacking energy: -202.218 Base-Backbone interact. energy: -0.834 local terms energy: -236.586895 where: bonds (distance) C4'-P energy: -56.270 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -48.136 flat angles P-C4'-P energy: -37.254 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -919.295487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.295487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.895487 (E_RNA) where: Base-Base interactions energy: -517.295 where: short stacking energy: -173.811 Base-Backbone interact. energy: 0.838 local terms energy: -226.439082 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -43.129 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: -176.400 (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: 91 Temperature: 1.250000 Total energy: -919.571346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.571346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.171346 (E_RNA) where: Base-Base interactions energy: -526.286 where: short stacking energy: -188.813 Base-Backbone interact. energy: -2.895 local terms energy: -213.990786 where: bonds (distance) C4'-P energy: -47.004 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -53.827 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -930.326406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.326406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.326406 (E_RNA) where: Base-Base interactions energy: -526.420 where: short stacking energy: -207.038 Base-Backbone interact. energy: -1.493 local terms energy: -222.413713 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -45.929 flat angles C4'-P-C4' energy: -51.373 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -53.937 Dist. restrs. and SS energy: -180.000 (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: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -833.962086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.962086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.362086 (E_RNA) where: Base-Base interactions energy: -472.585 where: short stacking energy: -177.923 Base-Backbone interact. energy: -1.575 local terms energy: -194.201792 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -49.484 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -31.350 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1132.236336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.236336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.836336 (E_RNA) where: Base-Base interactions energy: -661.096 where: short stacking energy: -264.660 Base-Backbone interact. energy: -2.764 local terms energy: -291.976407 where: bonds (distance) C4'-P energy: -62.058 bonds (distance) P-C4' energy: -51.469 flat angles C4'-P-C4' energy: -65.874 flat angles P-C4'-P energy: -37.774 tors. eta vs tors. theta energy: -74.803 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1088.580816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.580816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.380816 (E_RNA) where: Base-Base interactions energy: -646.360 where: short stacking energy: -251.714 Base-Backbone interact. energy: -0.764 local terms energy: -263.256749 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -54.580 flat angles C4'-P-C4' energy: -59.589 flat angles P-C4'-P energy: -35.745 tors. eta vs tors. theta energy: -72.060 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1056.032949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.032949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.032949 (E_RNA) where: Base-Base interactions energy: -611.441 where: short stacking energy: -233.393 Base-Backbone interact. energy: -1.752 local terms energy: -262.839266 where: bonds (distance) C4'-P energy: -52.108 bonds (distance) P-C4' energy: -49.776 flat angles C4'-P-C4' energy: -58.381 flat angles P-C4'-P energy: -41.043 tors. eta vs tors. theta energy: -61.531 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1013.329973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.329973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.929973 (E_RNA) where: Base-Base interactions energy: -576.048 where: short stacking energy: -231.174 Base-Backbone interact. energy: -0.778 local terms energy: -260.103567 where: bonds (distance) C4'-P energy: -49.950 bonds (distance) P-C4' energy: -58.326 flat angles C4'-P-C4' energy: -52.382 flat angles P-C4'-P energy: -40.548 tors. eta vs tors. theta energy: -58.897 Dist. restrs. and SS energy: -176.400 (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: 92 Temperature: 1.100000 Total energy: -1064.901832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.901832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.301832 (E_RNA) where: Base-Base interactions energy: -640.181 where: short stacking energy: -259.138 Base-Backbone interact. energy: -1.013 local terms energy: -249.108491 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -57.664 flat angles P-C4'-P energy: -39.477 tors. eta vs tors. theta energy: -72.395 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -962.475155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.475155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.875155 (E_RNA) where: Base-Base interactions energy: -564.786 where: short stacking energy: -220.055 Base-Backbone interact. energy: -0.620 local terms energy: -222.468678 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -48.612 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -61.603 Dist. restrs. and SS energy: -174.600 (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: 92 Temperature: 1.200000 Total energy: -950.635127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.635127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.435127 (E_RNA) where: Base-Base interactions energy: -536.063 where: short stacking energy: -220.629 Base-Backbone interact. energy: -0.132 local terms energy: -236.240149 where: bonds (distance) C4'-P energy: -47.912 bonds (distance) P-C4' energy: -50.913 flat angles C4'-P-C4' energy: -54.809 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -52.933 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -923.678693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.678693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.878693 (E_RNA) where: Base-Base interactions energy: -549.015 where: short stacking energy: -205.156 Base-Backbone interact. energy: 1.726 local terms energy: -203.589458 where: bonds (distance) C4'-P energy: -37.787 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -44.762 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -56.997 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -940.236987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.236987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.436987 (E_RNA) where: Base-Base interactions energy: -534.581 where: short stacking energy: -212.338 Base-Backbone interact. energy: 0.233 local terms energy: -233.089306 where: bonds (distance) C4'-P energy: -50.069 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -68.491 Dist. restrs. and SS energy: -172.800 (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: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -834.562833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.562833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.362833 (E_RNA) where: Base-Base interactions energy: -468.440 where: short stacking energy: -175.476 Base-Backbone interact. energy: 1.369 local terms energy: -198.291861 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -38.471 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -43.211 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1130.702684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.702684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.502684 (E_RNA) where: Base-Base interactions energy: -667.253 where: short stacking energy: -277.532 Base-Backbone interact. energy: -1.005 local terms energy: -284.244728 where: bonds (distance) C4'-P energy: -48.727 bonds (distance) P-C4' energy: -54.777 flat angles C4'-P-C4' energy: -56.929 flat angles P-C4'-P energy: -44.887 tors. eta vs tors. theta energy: -78.925 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1066.486193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.486193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.286193 (E_RNA) where: Base-Base interactions energy: -630.412 where: short stacking energy: -259.997 Base-Backbone interact. energy: 0.081 local terms energy: -257.955408 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -57.077 flat angles P-C4'-P energy: -37.117 tors. eta vs tors. theta energy: -70.379 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1022.731052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.731052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.731052 (E_RNA) where: Base-Base interactions energy: -582.964 where: short stacking energy: -234.850 Base-Backbone interact. energy: -0.542 local terms energy: -259.225747 where: bonds (distance) C4'-P energy: -56.101 bonds (distance) P-C4' energy: -49.629 flat angles C4'-P-C4' energy: -55.405 flat angles P-C4'-P energy: -35.578 tors. eta vs tors. theta energy: -62.513 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1079.305601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.305601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.905601 (E_RNA) where: Base-Base interactions energy: -634.440 where: short stacking energy: -254.273 Base-Backbone interact. energy: -0.469 local terms energy: -267.997091 where: bonds (distance) C4'-P energy: -49.151 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -54.745 flat angles P-C4'-P energy: -44.364 tors. eta vs tors. theta energy: -76.515 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1019.081832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.081832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.881832 (E_RNA) where: Base-Base interactions energy: -587.827 where: short stacking energy: -233.991 Base-Backbone interact. energy: 1.319 local terms energy: -254.374101 where: bonds (distance) C4'-P energy: -49.324 bonds (distance) P-C4' energy: -55.194 flat angles C4'-P-C4' energy: -53.101 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -64.350 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -955.201507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.201507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.401507 (E_RNA) where: Base-Base interactions energy: -548.603 where: short stacking energy: -199.119 Base-Backbone interact. energy: 5.775 local terms energy: -239.572958 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -46.577 flat angles C4'-P-C4' energy: -54.365 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -55.357 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -952.711039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.711039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.111039 (E_RNA) where: Base-Base interactions energy: -544.052 where: short stacking energy: -193.909 Base-Backbone interact. energy: 2.168 local terms energy: -236.226621 where: bonds (distance) C4'-P energy: -51.877 bonds (distance) P-C4' energy: -48.744 flat angles C4'-P-C4' energy: -57.250 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -925.202502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.202502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.202502 (E_RNA) where: Base-Base interactions energy: -533.560 where: short stacking energy: -209.698 Base-Backbone interact. energy: 0.913 local terms energy: -212.555454 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -37.242 flat angles C4'-P-C4' energy: -59.231 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -929.959264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.959264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.959264 (E_RNA) where: Base-Base interactions energy: -543.573 where: short stacking energy: -205.184 Base-Backbone interact. energy: -1.716 local terms energy: -213.669787 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -55.004 Dist. restrs. and SS energy: -171.000 (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: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -862.656489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.656489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.256489 (E_RNA) where: Base-Base interactions energy: -490.909 where: short stacking energy: -199.394 Base-Backbone interact. energy: -1.121 local terms energy: -212.226170 where: bonds (distance) C4'-P energy: -44.015 bonds (distance) P-C4' energy: -51.038 flat angles C4'-P-C4' energy: -45.746 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1133.522522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.522522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.522522 (E_RNA) where: Base-Base interactions energy: -675.448 where: short stacking energy: -268.877 Base-Backbone interact. energy: -2.687 local terms energy: -275.386698 where: bonds (distance) C4'-P energy: -58.458 bonds (distance) P-C4' energy: -54.500 flat angles C4'-P-C4' energy: -55.112 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -74.786 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1082.235892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.235892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.235892 (E_RNA) where: Base-Base interactions energy: -619.286 where: short stacking energy: -244.972 Base-Backbone interact. energy: -1.673 local terms energy: -281.276814 where: bonds (distance) C4'-P energy: -58.455 bonds (distance) P-C4' energy: -55.449 flat angles C4'-P-C4' energy: -57.748 flat angles P-C4'-P energy: -46.905 tors. eta vs tors. theta energy: -62.719 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1080.601563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.601563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.001563 (E_RNA) where: Base-Base interactions energy: -624.802 where: short stacking energy: -243.681 Base-Backbone interact. energy: -1.538 local terms energy: -279.661241 where: bonds (distance) C4'-P energy: -56.241 bonds (distance) P-C4' energy: -50.521 flat angles C4'-P-C4' energy: -57.849 flat angles P-C4'-P energy: -41.604 tors. eta vs tors. theta energy: -73.447 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1015.887769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.887769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.087769 (E_RNA) where: Base-Base interactions energy: -575.657 where: short stacking energy: -225.395 Base-Backbone interact. energy: -0.033 local terms energy: -267.398028 where: bonds (distance) C4'-P energy: -63.653 bonds (distance) P-C4' energy: -52.769 flat angles C4'-P-C4' energy: -50.346 flat angles P-C4'-P energy: -39.595 tors. eta vs tors. theta energy: -61.035 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1016.588620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.588620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.188620 (E_RNA) where: Base-Base interactions energy: -579.307 where: short stacking energy: -227.153 Base-Backbone interact. energy: -0.756 local terms energy: -260.125593 where: bonds (distance) C4'-P energy: -46.311 bonds (distance) P-C4' energy: -54.750 flat angles C4'-P-C4' energy: -52.790 flat angles P-C4'-P energy: -40.166 tors. eta vs tors. theta energy: -66.109 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -979.065895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.065895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.465895 (E_RNA) where: Base-Base interactions energy: -551.253 where: short stacking energy: -222.045 Base-Backbone interact. energy: 5.972 local terms energy: -259.185313 where: bonds (distance) C4'-P energy: -55.798 bonds (distance) P-C4' energy: -53.369 flat angles C4'-P-C4' energy: -55.532 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -64.183 Dist. restrs. and SS energy: -174.600 (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: 94 Temperature: 1.200000 Total energy: -967.314007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.314007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.314007 (E_RNA) where: Base-Base interactions energy: -547.429 where: short stacking energy: -214.964 Base-Backbone interact. energy: -0.858 local terms energy: -239.027368 where: bonds (distance) C4'-P energy: -33.126 bonds (distance) P-C4' energy: -50.092 flat angles C4'-P-C4' energy: -59.157 flat angles P-C4'-P energy: -43.393 tors. eta vs tors. theta energy: -53.259 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -909.151263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.151263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.551263 (E_RNA) where: Base-Base interactions energy: -529.989 where: short stacking energy: -199.661 Base-Backbone interact. energy: 0.274 local terms energy: -204.837025 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -50.598 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -929.592832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.592832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.992832 (E_RNA) where: Base-Base interactions energy: -528.247 where: short stacking energy: -212.209 Base-Backbone interact. energy: -0.869 local terms energy: -225.876819 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -54.209 flat angles C4'-P-C4' energy: -47.467 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -54.470 Dist. restrs. and SS energy: -174.600 (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: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -868.052101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.052101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.452101 (E_RNA) where: Base-Base interactions energy: -509.764 where: short stacking energy: -187.331 Base-Backbone interact. energy: 0.515 local terms energy: -184.203541 where: bonds (distance) C4'-P energy: -36.617 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -47.084 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -37.153 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1138.788279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.788279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.788279 (E_RNA) where: Base-Base interactions energy: -675.817 where: short stacking energy: -274.102 Base-Backbone interact. energy: 0.127 local terms energy: -283.098417 where: bonds (distance) C4'-P energy: -54.400 bonds (distance) P-C4' energy: -49.052 flat angles C4'-P-C4' energy: -55.875 flat angles P-C4'-P energy: -44.370 tors. eta vs tors. theta energy: -79.402 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1117.474089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.474089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.274089 (E_RNA) where: Base-Base interactions energy: -645.389 where: short stacking energy: -259.179 Base-Backbone interact. energy: -1.873 local terms energy: -292.012178 where: bonds (distance) C4'-P energy: -63.636 bonds (distance) P-C4' energy: -53.452 flat angles C4'-P-C4' energy: -59.033 flat angles P-C4'-P energy: -37.460 tors. eta vs tors. theta energy: -78.431 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1058.565343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.565343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.165343 (E_RNA) where: Base-Base interactions energy: -618.707 where: short stacking energy: -248.574 Base-Backbone interact. energy: -0.979 local terms energy: -262.480098 where: bonds (distance) C4'-P energy: -55.915 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -57.917 flat angles P-C4'-P energy: -36.077 tors. eta vs tors. theta energy: -67.383 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1046.020008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.020008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.820008 (E_RNA) where: Base-Base interactions energy: -603.163 where: short stacking energy: -231.343 Base-Backbone interact. energy: 2.115 local terms energy: -266.771764 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -52.795 flat angles C4'-P-C4' energy: -59.424 flat angles P-C4'-P energy: -45.536 tors. eta vs tors. theta energy: -64.163 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1035.413912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.413912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.413912 (E_RNA) where: Base-Base interactions energy: -600.571 where: short stacking energy: -245.712 Base-Backbone interact. energy: -1.002 local terms energy: -253.840608 where: bonds (distance) C4'-P energy: -52.373 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -56.862 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -69.616 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -973.974435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.974435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.374435 (E_RNA) where: Base-Base interactions energy: -560.137 where: short stacking energy: -214.114 Base-Backbone interact. energy: 1.718 local terms energy: -240.954518 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -53.618 flat angles C4'-P-C4' energy: -52.411 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -60.791 Dist. restrs. and SS energy: -174.600 (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: 95 Temperature: 1.200000 Total energy: -942.849999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.849999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.249999 (E_RNA) where: Base-Base interactions energy: -548.872 where: short stacking energy: -222.735 Base-Backbone interact. energy: -0.642 local terms energy: -218.736153 where: bonds (distance) C4'-P energy: -46.133 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -45.140 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -55.698 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -934.440124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.440124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.440124 (E_RNA) where: Base-Base interactions energy: -536.666 where: short stacking energy: -202.050 Base-Backbone interact. energy: 7.599 local terms energy: -225.372912 where: bonds (distance) C4'-P energy: -52.499 bonds (distance) P-C4' energy: -46.526 flat angles C4'-P-C4' energy: -50.717 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -46.004 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -917.554506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.554506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.154506 (E_RNA) where: Base-Base interactions energy: -527.021 where: short stacking energy: -199.095 Base-Backbone interact. energy: 0.836 local terms energy: -214.968897 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: -52.297 Dist. restrs. and SS energy: -176.400 (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: 95 Temperature: 1.350000 Total energy: -858.674422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.674422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.874422 (E_RNA) where: Base-Base interactions energy: -476.903 where: short stacking energy: -184.277 Base-Backbone interact. energy: -1.384 local terms energy: -207.587803 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -52.435 flat angles P-C4'-P energy: -34.102 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1141.267394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.267394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.067394 (E_RNA) where: Base-Base interactions energy: -666.648 where: short stacking energy: -264.571 Base-Backbone interact. energy: -0.960 local terms energy: -295.459233 where: bonds (distance) C4'-P energy: -56.156 bonds (distance) P-C4' energy: -56.650 flat angles C4'-P-C4' energy: -59.367 flat angles P-C4'-P energy: -44.247 tors. eta vs tors. theta energy: -79.038 Dist. restrs. and SS energy: -178.200 (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: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1093.359052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.359052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.159052 (E_RNA) where: Base-Base interactions energy: -646.665 where: short stacking energy: -257.091 Base-Backbone interact. energy: -1.313 local terms energy: -267.180206 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -53.396 flat angles C4'-P-C4' energy: -60.766 flat angles P-C4'-P energy: -34.244 tors. eta vs tors. theta energy: -72.523 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1028.298691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.298691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.098691 (E_RNA) where: Base-Base interactions energy: -581.083 where: short stacking energy: -232.922 Base-Backbone interact. energy: -0.202 local terms energy: -268.813668 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -58.070 flat angles C4'-P-C4' energy: -59.758 flat angles P-C4'-P energy: -37.217 tors. eta vs tors. theta energy: -70.931 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1070.415754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.415754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.815754 (E_RNA) where: Base-Base interactions energy: -621.114 where: short stacking energy: -250.118 Base-Backbone interact. energy: 0.056 local terms energy: -274.758299 where: bonds (distance) C4'-P energy: -53.370 bonds (distance) P-C4' energy: -47.082 flat angles C4'-P-C4' energy: -55.718 flat angles P-C4'-P energy: -43.926 tors. eta vs tors. theta energy: -74.664 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1024.833678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.833678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.433678 (E_RNA) where: Base-Base interactions energy: -593.799 where: short stacking energy: -247.518 Base-Backbone interact. energy: -0.594 local terms energy: -254.041489 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -54.051 flat angles C4'-P-C4' energy: -61.007 flat angles P-C4'-P energy: -38.013 tors. eta vs tors. theta energy: -61.156 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -964.586987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.586987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.186987 (E_RNA) where: Base-Base interactions energy: -551.171 where: short stacking energy: -219.268 Base-Backbone interact. energy: -0.072 local terms energy: -236.944515 where: bonds (distance) C4'-P energy: -51.248 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -62.410 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -962.299110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.299110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.099110 (E_RNA) where: Base-Base interactions energy: -545.753 where: short stacking energy: -210.611 Base-Backbone interact. energy: 0.955 local terms energy: -239.300539 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -56.321 flat angles C4'-P-C4' energy: -54.931 flat angles P-C4'-P energy: -33.472 tors. eta vs tors. theta energy: -54.746 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -924.551046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.551046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.151046 (E_RNA) where: Base-Base interactions energy: -551.291 where: short stacking energy: -209.703 Base-Backbone interact. energy: 1.626 local terms energy: -207.486167 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -52.637 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -45.797 Dist. restrs. and SS energy: -167.400 (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: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -855.908865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.908865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.708865 (E_RNA) where: Base-Base interactions energy: -475.264 where: short stacking energy: -160.281 Base-Backbone interact. energy: 0.033 local terms energy: -202.478221 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -45.914 flat angles C4'-P-C4' energy: -49.442 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -36.568 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -928.376732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.376732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.376732 (E_RNA) where: Base-Base interactions energy: -516.797 where: short stacking energy: -190.779 Base-Backbone interact. energy: 3.742 local terms energy: -235.322104 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -40.906 flat angles C4'-P-C4' energy: -52.826 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -67.338 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1142.542840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.542840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.342840 (E_RNA) where: Base-Base interactions energy: -673.893 where: short stacking energy: -260.302 Base-Backbone interact. energy: -1.277 local terms energy: -289.172374 where: bonds (distance) C4'-P energy: -55.403 bonds (distance) P-C4' energy: -60.969 flat angles C4'-P-C4' energy: -60.194 flat angles P-C4'-P energy: -38.497 tors. eta vs tors. theta energy: -74.109 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1050.184505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.184505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.184505 (E_RNA) where: Base-Base interactions energy: -604.554 where: short stacking energy: -240.119 Base-Backbone interact. energy: -1.429 local terms energy: -264.201766 where: bonds (distance) C4'-P energy: -54.203 bonds (distance) P-C4' energy: -57.024 flat angles C4'-P-C4' energy: -60.573 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -60.335 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1080.830290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.830290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.830290 (E_RNA) where: Base-Base interactions energy: -626.841 where: short stacking energy: -262.729 Base-Backbone interact. energy: -1.967 local terms energy: -272.022433 where: bonds (distance) C4'-P energy: -57.443 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -60.151 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -70.263 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1049.451682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.451682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.451682 (E_RNA) where: Base-Base interactions energy: -587.677 where: short stacking energy: -259.035 Base-Backbone interact. energy: -1.383 local terms energy: -280.391590 where: bonds (distance) C4'-P energy: -52.548 bonds (distance) P-C4' energy: -52.634 flat angles C4'-P-C4' energy: -57.695 flat angles P-C4'-P energy: -43.779 tors. eta vs tors. theta energy: -73.735 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1038.677643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.677643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.077643 (E_RNA) where: Base-Base interactions energy: -598.636 where: short stacking energy: -227.890 Base-Backbone interact. energy: -0.738 local terms energy: -264.703130 where: bonds (distance) C4'-P energy: -55.720 bonds (distance) P-C4' energy: -55.376 flat angles C4'-P-C4' energy: -58.033 flat angles P-C4'-P energy: -29.611 tors. eta vs tors. theta energy: -65.964 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -969.526944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.526944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.526944 (E_RNA) where: Base-Base interactions energy: -555.097 where: short stacking energy: -223.264 Base-Backbone interact. energy: 1.805 local terms energy: -236.234504 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -51.709 flat angles P-C4'-P energy: -40.740 tors. eta vs tors. theta energy: -57.940 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -919.193416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.193416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.993416 (E_RNA) where: Base-Base interactions energy: -504.691 where: short stacking energy: -203.610 Base-Backbone interact. energy: -1.349 local terms energy: -234.953759 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -52.298 flat angles C4'-P-C4' energy: -55.812 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -54.823 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -917.828232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.828232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.628232 (E_RNA) where: Base-Base interactions energy: -536.482 where: short stacking energy: -203.246 Base-Backbone interact. energy: 5.116 local terms energy: -217.262383 where: bonds (distance) C4'-P energy: -43.645 bonds (distance) P-C4' energy: -37.984 flat angles C4'-P-C4' energy: -52.607 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -46.205 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -907.377229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.377229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.777229 (E_RNA) where: Base-Base interactions energy: -531.989 where: short stacking energy: -199.844 Base-Backbone interact. energy: 2.145 local terms energy: -202.933187 where: bonds (distance) C4'-P energy: -40.690 bonds (distance) P-C4' energy: -39.423 flat angles C4'-P-C4' energy: -43.287 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: -174.600 (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: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -915.552586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.552586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.752586 (E_RNA) where: Base-Base interactions energy: -516.884 where: short stacking energy: -198.298 Base-Backbone interact. energy: -0.945 local terms energy: -224.923716 where: bonds (distance) C4'-P energy: -46.810 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -48.126 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -62.676 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1128.873759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.873759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.873759 (E_RNA) where: Base-Base interactions energy: -677.556 where: short stacking energy: -247.108 Base-Backbone interact. energy: -0.917 local terms energy: -270.400406 where: bonds (distance) C4'-P energy: -51.770 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -59.251 flat angles P-C4'-P energy: -33.797 tors. eta vs tors. theta energy: -75.665 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1087.590554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.590554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.390554 (E_RNA) where: Base-Base interactions energy: -633.636 where: short stacking energy: -252.933 Base-Backbone interact. energy: -0.553 local terms energy: -275.201752 where: bonds (distance) C4'-P energy: -56.480 bonds (distance) P-C4' energy: -52.860 flat angles C4'-P-C4' energy: -61.803 flat angles P-C4'-P energy: -39.855 tors. eta vs tors. theta energy: -64.204 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1063.668052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.668052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.668052 (E_RNA) where: Base-Base interactions energy: -625.251 where: short stacking energy: -245.297 Base-Backbone interact. energy: -0.653 local terms energy: -257.763802 where: bonds (distance) C4'-P energy: -45.627 bonds (distance) P-C4' energy: -51.845 flat angles C4'-P-C4' energy: -60.046 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -63.532 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1094.883656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.883656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.483656 (E_RNA) where: Base-Base interactions energy: -639.948 where: short stacking energy: -252.377 Base-Backbone interact. energy: 0.061 local terms energy: -278.596369 where: bonds (distance) C4'-P energy: -56.790 bonds (distance) P-C4' energy: -53.022 flat angles C4'-P-C4' energy: -58.849 flat angles P-C4'-P energy: -35.609 tors. eta vs tors. theta energy: -74.326 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1015.301592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.301592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.101592 (E_RNA) where: Base-Base interactions energy: -594.498 where: short stacking energy: -219.935 Base-Backbone interact. energy: -2.573 local terms energy: -240.030793 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -52.864 flat angles C4'-P-C4' energy: -50.422 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -59.429 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -992.548759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.548759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.148759 (E_RNA) where: Base-Base interactions energy: -595.111 where: short stacking energy: -224.657 Base-Backbone interact. energy: -0.675 local terms energy: -220.362675 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -50.044 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -54.040 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -924.132374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.132374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.532374 (E_RNA) where: Base-Base interactions energy: -508.442 where: short stacking energy: -193.524 Base-Backbone interact. energy: -0.279 local terms energy: -240.811490 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -56.704 flat angles C4'-P-C4' energy: -47.626 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -53.750 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -901.993594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.993594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.193594 (E_RNA) where: Base-Base interactions energy: -519.078 where: short stacking energy: -190.724 Base-Backbone interact. energy: 10.880 local terms energy: -220.994850 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -55.889 flat angles C4'-P-C4' energy: -54.977 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -42.005 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -887.402959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.402959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.002959 (E_RNA) where: Base-Base interactions energy: -486.240 where: short stacking energy: -183.160 Base-Backbone interact. energy: -1.997 local terms energy: -231.766212 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -50.002 flat angles C4'-P-C4' energy: -59.289 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -53.677 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -906.839620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.839620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.639620 (E_RNA) where: Base-Base interactions energy: -523.316 where: short stacking energy: -194.596 Base-Backbone interact. energy: 2.937 local terms energy: -208.260763 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -43.136 flat angles C4'-P-C4' energy: -46.303 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1131.646017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.646017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.446017 (E_RNA) where: Base-Base interactions energy: -664.416 where: short stacking energy: -270.385 Base-Backbone interact. energy: -0.651 local terms energy: -288.378156 where: bonds (distance) C4'-P energy: -55.470 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -61.931 flat angles P-C4'-P energy: -43.279 tors. eta vs tors. theta energy: -77.406 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1071.936536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.936536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.936536 (E_RNA) where: Base-Base interactions energy: -627.787 where: short stacking energy: -223.414 Base-Backbone interact. energy: -2.183 local terms energy: -261.966623 where: bonds (distance) C4'-P energy: -47.597 bonds (distance) P-C4' energy: -50.884 flat angles C4'-P-C4' energy: -60.164 flat angles P-C4'-P energy: -43.698 tors. eta vs tors. theta energy: -59.623 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1063.287032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.287032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.087032 (E_RNA) where: Base-Base interactions energy: -613.212 where: short stacking energy: -242.687 Base-Backbone interact. energy: 0.102 local terms energy: -271.977679 where: bonds (distance) C4'-P energy: -53.096 bonds (distance) P-C4' energy: -55.117 flat angles C4'-P-C4' energy: -59.765 flat angles P-C4'-P energy: -40.598 tors. eta vs tors. theta energy: -63.402 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1102.833005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.833005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.833005 (E_RNA) where: Base-Base interactions energy: -642.734 where: short stacking energy: -249.655 Base-Backbone interact. energy: -0.062 local terms energy: -280.036728 where: bonds (distance) C4'-P energy: -58.182 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -53.035 flat angles P-C4'-P energy: -38.292 tors. eta vs tors. theta energy: -81.629 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1014.717979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.717979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.717979 (E_RNA) where: Base-Base interactions energy: -585.680 where: short stacking energy: -227.713 Base-Backbone interact. energy: -1.119 local terms energy: -247.918931 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -59.612 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -65.486 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -989.213232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.213232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.613232 (E_RNA) where: Base-Base interactions energy: -569.790 where: short stacking energy: -228.501 Base-Backbone interact. energy: -0.153 local terms energy: -244.670726 where: bonds (distance) C4'-P energy: -45.556 bonds (distance) P-C4' energy: -56.680 flat angles C4'-P-C4' energy: -54.882 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -57.551 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -924.883501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.883501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.683501 (E_RNA) where: Base-Base interactions energy: -506.902 where: short stacking energy: -188.981 Base-Backbone interact. energy: -0.997 local terms energy: -238.784036 where: bonds (distance) C4'-P energy: -58.201 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -55.861 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -914.171334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.171334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.171334 (E_RNA) where: Base-Base interactions energy: -523.759 where: short stacking energy: -201.684 Base-Backbone interact. energy: 4.760 local terms energy: -224.172256 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -53.197 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -885.882976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.882976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.082976 (E_RNA) where: Base-Base interactions energy: -510.469 where: short stacking energy: -202.643 Base-Backbone interact. energy: -0.523 local terms energy: -202.091760 where: bonds (distance) C4'-P energy: -34.751 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -49.344 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -56.136 Dist. restrs. and SS energy: -172.800 (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: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -897.033749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.033749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.033749 (E_RNA) where: Base-Base interactions energy: -506.807 where: short stacking energy: -197.451 Base-Backbone interact. energy: -0.844 local terms energy: -218.382592 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -48.312 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1130.240935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.240935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.040935 (E_RNA) where: Base-Base interactions energy: -663.673 where: short stacking energy: -267.127 Base-Backbone interact. energy: -0.513 local terms energy: -287.855145 where: bonds (distance) C4'-P energy: -52.892 bonds (distance) P-C4' energy: -58.577 flat angles C4'-P-C4' energy: -56.963 flat angles P-C4'-P energy: -41.146 tors. eta vs tors. theta energy: -78.277 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1080.568372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.568372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.568372 (E_RNA) where: Base-Base interactions energy: -643.602 where: short stacking energy: -240.674 Base-Backbone interact. energy: -2.893 local terms energy: -254.073274 where: bonds (distance) C4'-P energy: -48.856 bonds (distance) P-C4' energy: -49.744 flat angles C4'-P-C4' energy: -59.809 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -62.269 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1086.146030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.146030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.946030 (E_RNA) where: Base-Base interactions energy: -637.554 where: short stacking energy: -252.956 Base-Backbone interact. energy: -1.136 local terms energy: -269.256086 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -49.987 flat angles C4'-P-C4' energy: -62.465 flat angles P-C4'-P energy: -35.490 tors. eta vs tors. theta energy: -74.367 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1046.084304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.084304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.484304 (E_RNA) where: Base-Base interactions energy: -609.839 where: short stacking energy: -235.856 Base-Backbone interact. energy: -0.298 local terms energy: -261.347907 where: bonds (distance) C4'-P energy: -53.841 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -53.318 flat angles P-C4'-P energy: -36.746 tors. eta vs tors. theta energy: -65.908 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -998.358204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.358204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.558204 (E_RNA) where: Base-Base interactions energy: -585.426 where: short stacking energy: -222.038 Base-Backbone interact. energy: -0.483 local terms energy: -239.649367 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -50.113 flat angles C4'-P-C4' energy: -52.924 flat angles P-C4'-P energy: -35.879 tors. eta vs tors. theta energy: -58.272 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -969.207845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.207845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.007845 (E_RNA) where: Base-Base interactions energy: -549.715 where: short stacking energy: -217.860 Base-Backbone interact. energy: -0.239 local terms energy: -241.054128 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -57.428 flat angles C4'-P-C4' energy: -56.102 flat angles P-C4'-P energy: -36.138 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -917.816266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.816266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.416266 (E_RNA) where: Base-Base interactions energy: -548.351 where: short stacking energy: -205.424 Base-Backbone interact. energy: 6.098 local terms energy: -199.162962 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -54.579 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -44.594 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -924.915924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.915924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.315924 (E_RNA) where: Base-Base interactions energy: -538.918 where: short stacking energy: -212.001 Base-Backbone interact. energy: -0.393 local terms energy: -220.004782 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -55.080 flat angles P-C4'-P energy: -42.721 tors. eta vs tors. theta energy: -55.008 Dist. restrs. and SS energy: -165.600 (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: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -910.503361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.503361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.303361 (E_RNA) where: Base-Base interactions energy: -511.249 where: short stacking energy: -192.656 Base-Backbone interact. energy: 0.738 local terms energy: -221.792885 where: bonds (distance) C4'-P energy: -47.919 bonds (distance) P-C4' energy: -52.636 flat angles C4'-P-C4' energy: -47.893 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -897.144393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.144393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.744393 (E_RNA) where: Base-Base interactions energy: -514.763 where: short stacking energy: -192.666 Base-Backbone interact. energy: -0.427 local terms energy: -205.554504 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -49.761 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -54.133 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1137.153628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.153628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.153628 (E_RNA) where: Base-Base interactions energy: -663.090 where: short stacking energy: -267.370 Base-Backbone interact. energy: -0.895 local terms energy: -293.167660 where: bonds (distance) C4'-P energy: -60.012 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -65.211 flat angles P-C4'-P energy: -41.184 tors. eta vs tors. theta energy: -78.589 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1069.476987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.476987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.276987 (E_RNA) where: Base-Base interactions energy: -610.007 where: short stacking energy: -230.468 Base-Backbone interact. energy: 1.235 local terms energy: -282.504850 where: bonds (distance) C4'-P energy: -59.726 bonds (distance) P-C4' energy: -49.739 flat angles C4'-P-C4' energy: -64.787 flat angles P-C4'-P energy: -47.134 tors. eta vs tors. theta energy: -61.119 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1082.604628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.604628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.404628 (E_RNA) where: Base-Base interactions energy: -636.501 where: short stacking energy: -258.607 Base-Backbone interact. energy: -1.592 local terms energy: -266.311883 where: bonds (distance) C4'-P energy: -45.572 bonds (distance) P-C4' energy: -53.028 flat angles C4'-P-C4' energy: -52.022 flat angles P-C4'-P energy: -37.669 tors. eta vs tors. theta energy: -78.021 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1041.282160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.282160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.082160 (E_RNA) where: Base-Base interactions energy: -604.692 where: short stacking energy: -235.587 Base-Backbone interact. energy: -0.584 local terms energy: -257.805454 where: bonds (distance) C4'-P energy: -45.817 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -62.620 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: -72.862 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1017.548357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.548357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.548357 (E_RNA) where: Base-Base interactions energy: -582.268 where: short stacking energy: -233.481 Base-Backbone interact. energy: 1.189 local terms energy: -265.469558 where: bonds (distance) C4'-P energy: -56.510 bonds (distance) P-C4' energy: -56.948 flat angles C4'-P-C4' energy: -54.368 flat angles P-C4'-P energy: -33.599 tors. eta vs tors. theta energy: -64.044 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -922.728097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.728097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.328097 (E_RNA) where: Base-Base interactions energy: -516.546 where: short stacking energy: -204.317 Base-Backbone interact. energy: -2.041 local terms energy: -236.740760 where: bonds (distance) C4'-P energy: -49.636 bonds (distance) P-C4' energy: -51.073 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -63.517 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -961.852984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.852984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.252984 (E_RNA) where: Base-Base interactions energy: -567.904 where: short stacking energy: -214.608 Base-Backbone interact. energy: -1.918 local terms energy: -217.430446 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -49.695 flat angles C4'-P-C4' energy: -50.323 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -963.418785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.418785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.218785 (E_RNA) where: Base-Base interactions energy: -565.140 where: short stacking energy: -224.143 Base-Backbone interact. energy: 1.512 local terms energy: -230.590982 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -51.885 flat angles C4'-P-C4' energy: -51.073 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -59.154 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -904.415955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.415955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.015955 (E_RNA) where: Base-Base interactions energy: -517.038 where: short stacking energy: -199.879 Base-Backbone interact. energy: 2.605 local terms energy: -213.583057 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -38.541 flat angles C4'-P-C4' energy: -57.083 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -889.531287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.531287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.731287 (E_RNA) where: Base-Base interactions energy: -500.673 where: short stacking energy: -169.770 Base-Backbone interact. energy: -1.803 local terms energy: -214.255350 where: bonds (distance) C4'-P energy: -34.298 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -55.928 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -43.159 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1146.065110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.065110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.065110 (E_RNA) where: Base-Base interactions energy: -664.253 where: short stacking energy: -249.791 Base-Backbone interact. energy: -0.740 local terms energy: -301.072077 where: bonds (distance) C4'-P energy: -59.886 bonds (distance) P-C4' energy: -62.648 flat angles C4'-P-C4' energy: -61.273 flat angles P-C4'-P energy: -41.170 tors. eta vs tors. theta energy: -76.095 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1084.725994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.725994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.725994 (E_RNA) where: Base-Base interactions energy: -629.419 where: short stacking energy: -249.515 Base-Backbone interact. energy: -2.870 local terms energy: -272.436512 where: bonds (distance) C4'-P energy: -47.124 bonds (distance) P-C4' energy: -55.495 flat angles C4'-P-C4' energy: -59.465 flat angles P-C4'-P energy: -37.077 tors. eta vs tors. theta energy: -73.275 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1077.987245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.987245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.587245 (E_RNA) where: Base-Base interactions energy: -626.910 where: short stacking energy: -248.586 Base-Backbone interact. energy: -0.428 local terms energy: -274.249443 where: bonds (distance) C4'-P energy: -52.171 bonds (distance) P-C4' energy: -53.624 flat angles C4'-P-C4' energy: -57.200 flat angles P-C4'-P energy: -40.172 tors. eta vs tors. theta energy: -71.082 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1045.313855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.313855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.713855 (E_RNA) where: Base-Base interactions energy: -595.968 where: short stacking energy: -250.570 Base-Backbone interact. energy: 0.138 local terms energy: -274.883870 where: bonds (distance) C4'-P energy: -56.714 bonds (distance) P-C4' energy: -50.833 flat angles C4'-P-C4' energy: -54.960 flat angles P-C4'-P energy: -43.066 tors. eta vs tors. theta energy: -69.310 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1021.065574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.065574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.065574 (E_RNA) where: Base-Base interactions energy: -574.882 where: short stacking energy: -220.515 Base-Backbone interact. energy: 0.336 local terms energy: -266.518754 where: bonds (distance) C4'-P energy: -50.001 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -55.802 flat angles P-C4'-P energy: -49.391 tors. eta vs tors. theta energy: -66.304 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -933.031640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.031640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.631640 (E_RNA) where: Base-Base interactions energy: -538.802 where: short stacking energy: -201.195 Base-Backbone interact. energy: 3.597 local terms energy: -230.426408 where: bonds (distance) C4'-P energy: -42.174 bonds (distance) P-C4' energy: -52.990 flat angles C4'-P-C4' energy: -44.339 flat angles P-C4'-P energy: -42.506 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -983.956210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.956210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.956210 (E_RNA) where: Base-Base interactions energy: -572.407 where: short stacking energy: -236.225 Base-Backbone interact. energy: -3.341 local terms energy: -228.208217 where: bonds (distance) C4'-P energy: -48.516 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -36.696 tors. eta vs tors. theta energy: -57.557 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -913.304324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.304324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.104324 (E_RNA) where: Base-Base interactions energy: -505.785 where: short stacking energy: -205.591 Base-Backbone interact. energy: -0.683 local terms energy: -237.635864 where: bonds (distance) C4'-P energy: -51.571 bonds (distance) P-C4' energy: -56.696 flat angles C4'-P-C4' energy: -55.336 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -890.819335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.819335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.219335 (E_RNA) where: Base-Base interactions energy: -508.009 where: short stacking energy: -204.585 Base-Backbone interact. energy: -0.295 local terms energy: -207.914599 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -41.169 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: -174.600 (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: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -889.739341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.739341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.139341 (E_RNA) where: Base-Base interactions energy: -497.299 where: short stacking energy: -190.065 Base-Backbone interact. energy: 4.645 local terms energy: -222.485342 where: bonds (distance) C4'-P energy: -45.681 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1134.263278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.263278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.063278 (E_RNA) where: Base-Base interactions energy: -659.970 where: short stacking energy: -277.121 Base-Backbone interact. energy: -0.785 local terms energy: -295.308455 where: bonds (distance) C4'-P energy: -50.043 bonds (distance) P-C4' energy: -54.897 flat angles C4'-P-C4' energy: -65.509 flat angles P-C4'-P energy: -43.482 tors. eta vs tors. theta energy: -81.377 Dist. restrs. and SS energy: -178.200 (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: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1091.921597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.921597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.521597 (E_RNA) where: Base-Base interactions energy: -643.284 where: short stacking energy: -258.325 Base-Backbone interact. energy: 0.310 local terms energy: -272.547829 where: bonds (distance) C4'-P energy: -48.717 bonds (distance) P-C4' energy: -52.502 flat angles C4'-P-C4' energy: -61.791 flat angles P-C4'-P energy: -40.409 tors. eta vs tors. theta energy: -69.129 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1059.848022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.848022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.848022 (E_RNA) where: Base-Base interactions energy: -617.955 where: short stacking energy: -240.546 Base-Backbone interact. energy: -1.058 local terms energy: -260.834794 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -52.835 flat angles C4'-P-C4' energy: -56.244 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -70.623 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1020.897932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.897932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.697932 (E_RNA) where: Base-Base interactions energy: -582.607 where: short stacking energy: -231.007 Base-Backbone interact. energy: -0.824 local terms energy: -259.266502 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -53.786 flat angles C4'-P-C4' energy: -61.701 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -68.745 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1031.958530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.958530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.558530 (E_RNA) where: Base-Base interactions energy: -597.062 where: short stacking energy: -220.512 Base-Backbone interact. energy: -0.920 local terms energy: -257.576964 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -53.086 flat angles C4'-P-C4' energy: -60.822 flat angles P-C4'-P energy: -41.077 tors. eta vs tors. theta energy: -59.753 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1011.268985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.268985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.668985 (E_RNA) where: Base-Base interactions energy: -586.414 where: short stacking energy: -241.013 Base-Backbone interact. energy: -0.669 local terms energy: -249.586369 where: bonds (distance) C4'-P energy: -51.204 bonds (distance) P-C4' energy: -45.979 flat angles C4'-P-C4' energy: -49.032 flat angles P-C4'-P energy: -40.618 tors. eta vs tors. theta energy: -62.754 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -934.021624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.021624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.021624 (E_RNA) where: Base-Base interactions energy: -535.776 where: short stacking energy: -192.699 Base-Backbone interact. energy: -1.288 local terms energy: -225.957149 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -51.399 flat angles C4'-P-C4' energy: -49.243 flat angles P-C4'-P energy: -36.323 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -923.930272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.930272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.730272 (E_RNA) where: Base-Base interactions energy: -527.529 where: short stacking energy: -204.968 Base-Backbone interact. energy: -0.345 local terms energy: -217.856252 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -49.258 flat angles C4'-P-C4' energy: -55.370 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -53.350 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -910.693814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.693814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.093814 (E_RNA) where: Base-Base interactions energy: -511.254 where: short stacking energy: -191.714 Base-Backbone interact. energy: -1.352 local terms energy: -223.487606 where: bonds (distance) C4'-P energy: -55.980 bonds (distance) P-C4' energy: -35.587 flat angles C4'-P-C4' energy: -54.806 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -57.526 Dist. restrs. and SS energy: -174.600 (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: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -888.005344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.005344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.205344 (E_RNA) where: Base-Base interactions energy: -492.901 where: short stacking energy: -182.853 Base-Backbone interact. energy: -0.505 local terms energy: -221.799663 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -46.799 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1135.102928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.102928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.102928 (E_RNA) where: Base-Base interactions energy: -672.487 where: short stacking energy: -269.046 Base-Backbone interact. energy: -0.978 local terms energy: -281.638791 where: bonds (distance) C4'-P energy: -54.536 bonds (distance) P-C4' energy: -51.846 flat angles C4'-P-C4' energy: -57.423 flat angles P-C4'-P energy: -41.911 tors. eta vs tors. theta energy: -75.924 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1120.975517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.975517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.975517 (E_RNA) where: Base-Base interactions energy: -648.273 where: short stacking energy: -261.776 Base-Backbone interact. energy: -1.290 local terms energy: -291.412393 where: bonds (distance) C4'-P energy: -49.345 bonds (distance) P-C4' energy: -54.788 flat angles C4'-P-C4' energy: -65.442 flat angles P-C4'-P energy: -44.964 tors. eta vs tors. theta energy: -76.873 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1061.187581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.187581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.187581 (E_RNA) where: Base-Base interactions energy: -617.386 where: short stacking energy: -238.770 Base-Backbone interact. energy: -1.327 local terms energy: -262.474523 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -48.880 flat angles C4'-P-C4' energy: -57.779 flat angles P-C4'-P energy: -38.101 tors. eta vs tors. theta energy: -73.537 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1020.024881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.024881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.424881 (E_RNA) where: Base-Base interactions energy: -602.063 where: short stacking energy: -242.581 Base-Backbone interact. energy: 2.214 local terms energy: -245.576263 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -55.853 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -67.818 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1034.761117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.761117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.361117 (E_RNA) where: Base-Base interactions energy: -598.399 where: short stacking energy: -236.247 Base-Backbone interact. energy: -0.637 local terms energy: -259.324990 where: bonds (distance) C4'-P energy: -49.575 bonds (distance) P-C4' energy: -48.873 flat angles C4'-P-C4' energy: -59.368 flat angles P-C4'-P energy: -37.891 tors. eta vs tors. theta energy: -63.618 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -983.207071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.207071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.607071 (E_RNA) where: Base-Base interactions energy: -583.272 where: short stacking energy: -241.730 Base-Backbone interact. energy: -1.210 local terms energy: -224.124607 where: bonds (distance) C4'-P energy: -48.522 bonds (distance) P-C4' energy: -37.739 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -63.545 Dist. restrs. and SS energy: -174.600 (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: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -932.367251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.367251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.967251 (E_RNA) where: Base-Base interactions energy: -528.059 where: short stacking energy: -213.490 Base-Backbone interact. energy: -1.311 local terms energy: -226.596954 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -56.008 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -59.484 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -912.027686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.027686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.027686 (E_RNA) where: Base-Base interactions energy: -511.457 where: short stacking energy: -189.813 Base-Backbone interact. energy: 5.914 local terms energy: -235.484985 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -52.293 flat angles P-C4'-P energy: -40.055 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -886.378331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.378331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.978331 (E_RNA) where: Base-Base interactions energy: -511.804 where: short stacking energy: -198.997 Base-Backbone interact. energy: -2.255 local terms energy: -204.919639 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -53.524 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -58.999 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -885.140623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.140623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.940623 (E_RNA) where: Base-Base interactions energy: -501.514 where: short stacking energy: -194.686 Base-Backbone interact. energy: -0.841 local terms energy: -204.586096 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -48.327 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1123.568699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.568699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.968699 (E_RNA) where: Base-Base interactions energy: -675.751 where: short stacking energy: -263.794 Base-Backbone interact. energy: 0.959 local terms energy: -274.176433 where: bonds (distance) C4'-P energy: -45.088 bonds (distance) P-C4' energy: -51.493 flat angles C4'-P-C4' energy: -63.535 flat angles P-C4'-P energy: -38.502 tors. eta vs tors. theta energy: -75.558 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1110.297082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.297082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.297082 (E_RNA) where: Base-Base interactions energy: -643.988 where: short stacking energy: -255.576 Base-Backbone interact. energy: -0.388 local terms energy: -285.921440 where: bonds (distance) C4'-P energy: -58.851 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -57.403 flat angles P-C4'-P energy: -43.947 tors. eta vs tors. theta energy: -86.102 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1061.867892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.867892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.667892 (E_RNA) where: Base-Base interactions energy: -616.645 where: short stacking energy: -255.171 Base-Backbone interact. energy: -0.544 local terms energy: -266.479119 where: bonds (distance) C4'-P energy: -52.819 bonds (distance) P-C4' energy: -52.253 flat angles C4'-P-C4' energy: -56.831 flat angles P-C4'-P energy: -32.656 tors. eta vs tors. theta energy: -71.919 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1048.631970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.631970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.431970 (E_RNA) where: Base-Base interactions energy: -614.077 where: short stacking energy: -242.157 Base-Backbone interact. energy: -1.284 local terms energy: -255.071063 where: bonds (distance) C4'-P energy: -53.378 bonds (distance) P-C4' energy: -40.489 flat angles C4'-P-C4' energy: -58.692 flat angles P-C4'-P energy: -42.681 tors. eta vs tors. theta energy: -59.831 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -996.468885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.468885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.268885 (E_RNA) where: Base-Base interactions energy: -583.559 where: short stacking energy: -236.205 Base-Backbone interact. energy: -2.582 local terms energy: -232.128236 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -54.258 flat angles P-C4'-P energy: -37.543 tors. eta vs tors. theta energy: -57.814 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -933.794594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.794594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.194594 (E_RNA) where: Base-Base interactions energy: -521.673 where: short stacking energy: -214.883 Base-Backbone interact. energy: -1.167 local terms energy: -236.354757 where: bonds (distance) C4'-P energy: -49.628 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -52.088 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -54.285 Dist. restrs. and SS energy: -174.600 (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: 105 Temperature: 1.200000 Total energy: -947.657189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.657189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.857189 (E_RNA) where: Base-Base interactions energy: -551.873 where: short stacking energy: -211.199 Base-Backbone interact. energy: -1.631 local terms energy: -221.353199 where: bonds (distance) C4'-P energy: -50.199 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -49.065 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -55.238 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -917.203179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.203179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.203179 (E_RNA) where: Base-Base interactions energy: -527.589 where: short stacking energy: -210.211 Base-Backbone interact. energy: 5.835 local terms energy: -224.449391 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -53.657 flat angles C4'-P-C4' energy: -49.950 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -53.916 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -877.827753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.827753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.027753 (E_RNA) where: Base-Base interactions energy: -505.948 where: short stacking energy: -183.589 Base-Backbone interact. energy: -0.643 local terms energy: -207.437195 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -44.551 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -891.420627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.420627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.420627 (E_RNA) where: Base-Base interactions energy: -494.185 where: short stacking energy: -188.456 Base-Backbone interact. energy: -2.109 local terms energy: -224.126715 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -48.216 flat angles C4'-P-C4' energy: -47.086 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1140.265739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.265739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.265739 (E_RNA) where: Base-Base interactions energy: -657.478 where: short stacking energy: -275.061 Base-Backbone interact. energy: -0.847 local terms energy: -301.940540 where: bonds (distance) C4'-P energy: -56.629 bonds (distance) P-C4' energy: -56.769 flat angles C4'-P-C4' energy: -64.295 flat angles P-C4'-P energy: -39.617 tors. eta vs tors. theta energy: -84.631 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1112.602054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.602054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.402054 (E_RNA) where: Base-Base interactions energy: -658.265 where: short stacking energy: -264.104 Base-Backbone interact. energy: -0.350 local terms energy: -275.786423 where: bonds (distance) C4'-P energy: -54.219 bonds (distance) P-C4' energy: -54.700 flat angles C4'-P-C4' energy: -54.410 flat angles P-C4'-P energy: -39.992 tors. eta vs tors. theta energy: -72.466 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1061.420931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.420931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.220931 (E_RNA) where: Base-Base interactions energy: -613.812 where: short stacking energy: -226.859 Base-Backbone interact. energy: -1.167 local terms energy: -268.242150 where: bonds (distance) C4'-P energy: -52.966 bonds (distance) P-C4' energy: -54.110 flat angles C4'-P-C4' energy: -60.828 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -67.567 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1063.917385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.917385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.717385 (E_RNA) where: Base-Base interactions energy: -610.154 where: short stacking energy: -243.151 Base-Backbone interact. energy: -1.322 local terms energy: -274.241086 where: bonds (distance) C4'-P energy: -48.163 bonds (distance) P-C4' energy: -51.403 flat angles C4'-P-C4' energy: -54.139 flat angles P-C4'-P energy: -41.799 tors. eta vs tors. theta energy: -78.736 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1002.386485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.386485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.786485 (E_RNA) where: Base-Base interactions energy: -573.427 where: short stacking energy: -223.295 Base-Backbone interact. energy: -0.497 local terms energy: -253.862042 where: bonds (distance) C4'-P energy: -43.712 bonds (distance) P-C4' energy: -53.554 flat angles C4'-P-C4' energy: -45.447 flat angles P-C4'-P energy: -43.328 tors. eta vs tors. theta energy: -67.822 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -944.565001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.565001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.765001 (E_RNA) where: Base-Base interactions energy: -532.881 where: short stacking energy: -201.949 Base-Backbone interact. energy: 0.269 local terms energy: -239.153654 where: bonds (distance) C4'-P energy: -48.150 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -45.787 flat angles P-C4'-P energy: -38.355 tors. eta vs tors. theta energy: -60.488 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -958.523782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.523782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.123782 (E_RNA) where: Base-Base interactions energy: -563.351 where: short stacking energy: -216.342 Base-Backbone interact. energy: 1.307 local terms energy: -220.080164 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -52.357 flat angles C4'-P-C4' energy: -52.787 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -57.263 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -903.874538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.874538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.674538 (E_RNA) where: Base-Base interactions energy: -519.701 where: short stacking energy: -201.161 Base-Backbone interact. energy: 1.995 local terms energy: -216.968236 where: bonds (distance) C4'-P energy: -41.878 bonds (distance) P-C4' energy: -52.033 flat angles C4'-P-C4' energy: -50.801 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -902.079041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.079041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.679041 (E_RNA) where: Base-Base interactions energy: -501.553 where: short stacking energy: -187.755 Base-Backbone interact. energy: 0.732 local terms energy: -224.858635 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -61.158 flat angles C4'-P-C4' energy: -50.104 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: -176.400 (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: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -844.706404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.706404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.106404 (E_RNA) where: Base-Base interactions energy: -472.534 where: short stacking energy: -171.637 Base-Backbone interact. energy: -0.942 local terms energy: -205.630408 where: bonds (distance) C4'-P energy: -39.994 bonds (distance) P-C4' energy: -50.092 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -43.259 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1137.139410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.139410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.939410 (E_RNA) where: Base-Base interactions energy: -671.135 where: short stacking energy: -276.169 Base-Backbone interact. energy: 1.293 local terms energy: -289.097053 where: bonds (distance) C4'-P energy: -54.029 bonds (distance) P-C4' energy: -60.003 flat angles C4'-P-C4' energy: -60.358 flat angles P-C4'-P energy: -36.204 tors. eta vs tors. theta energy: -78.504 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1086.739455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.739455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.339455 (E_RNA) where: Base-Base interactions energy: -628.220 where: short stacking energy: -253.744 Base-Backbone interact. energy: -0.925 local terms energy: -281.194512 where: bonds (distance) C4'-P energy: -46.861 bonds (distance) P-C4' energy: -54.869 flat angles C4'-P-C4' energy: -62.864 flat angles P-C4'-P energy: -42.305 tors. eta vs tors. theta energy: -74.297 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1095.012298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.012298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.012298 (E_RNA) where: Base-Base interactions energy: -645.174 where: short stacking energy: -257.836 Base-Backbone interact. energy: 0.281 local terms energy: -270.119753 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -54.424 flat angles C4'-P-C4' energy: -60.753 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -74.358 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1069.184899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.184899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.784899 (E_RNA) where: Base-Base interactions energy: -609.857 where: short stacking energy: -250.582 Base-Backbone interact. energy: -2.335 local terms energy: -280.592926 where: bonds (distance) C4'-P energy: -52.389 bonds (distance) P-C4' energy: -56.725 flat angles C4'-P-C4' energy: -54.347 flat angles P-C4'-P energy: -38.770 tors. eta vs tors. theta energy: -78.361 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1004.697600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.697600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.697600 (E_RNA) where: Base-Base interactions energy: -585.693 where: short stacking energy: -243.805 Base-Backbone interact. energy: -1.047 local terms energy: -237.958006 where: bonds (distance) C4'-P energy: -42.140 bonds (distance) P-C4' energy: -53.757 flat angles C4'-P-C4' energy: -52.611 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -62.387 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -994.871676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.871676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.471676 (E_RNA) where: Base-Base interactions energy: -578.224 where: short stacking energy: -214.830 Base-Backbone interact. energy: -2.168 local terms energy: -238.080149 where: bonds (distance) C4'-P energy: -44.746 bonds (distance) P-C4' energy: -54.165 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -39.314 tors. eta vs tors. theta energy: -53.517 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -926.450535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.450535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.250535 (E_RNA) where: Base-Base interactions energy: -521.391 where: short stacking energy: -198.831 Base-Backbone interact. energy: -0.490 local terms energy: -235.370101 where: bonds (distance) C4'-P energy: -49.444 bonds (distance) P-C4' energy: -50.948 flat angles C4'-P-C4' energy: -56.862 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -43.151 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -930.229773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.229773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.029773 (E_RNA) where: Base-Base interactions energy: -538.906 where: short stacking energy: -219.992 Base-Backbone interact. energy: 1.927 local terms energy: -224.050582 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -47.820 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -54.310 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -919.836779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.836779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.236779 (E_RNA) where: Base-Base interactions energy: -540.561 where: short stacking energy: -212.885 Base-Backbone interact. energy: -0.829 local terms energy: -212.846079 where: bonds (distance) C4'-P energy: -37.652 bonds (distance) P-C4' energy: -45.976 flat angles C4'-P-C4' energy: -45.568 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -52.544 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -854.431521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.431521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.631521 (E_RNA) where: Base-Base interactions energy: -491.990 where: short stacking energy: -170.760 Base-Backbone interact. energy: 1.881 local terms energy: -191.522025 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -41.845 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1140.702620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.702620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.502620 (E_RNA) where: Base-Base interactions energy: -673.249 where: short stacking energy: -268.132 Base-Backbone interact. energy: -1.061 local terms energy: -288.193027 where: bonds (distance) C4'-P energy: -52.451 bonds (distance) P-C4' energy: -59.117 flat angles C4'-P-C4' energy: -61.812 flat angles P-C4'-P energy: -38.253 tors. eta vs tors. theta energy: -76.560 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1083.167851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.167851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.167851 (E_RNA) where: Base-Base interactions energy: -632.320 where: short stacking energy: -244.968 Base-Backbone interact. energy: -0.490 local terms energy: -270.357770 where: bonds (distance) C4'-P energy: -49.262 bonds (distance) P-C4' energy: -52.410 flat angles C4'-P-C4' energy: -59.116 flat angles P-C4'-P energy: -41.762 tors. eta vs tors. theta energy: -67.807 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1087.428470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.428470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.628470 (E_RNA) where: Base-Base interactions energy: -636.199 where: short stacking energy: -258.010 Base-Backbone interact. energy: -0.881 local terms energy: -277.548362 where: bonds (distance) C4'-P energy: -50.702 bonds (distance) P-C4' energy: -57.318 flat angles C4'-P-C4' energy: -61.007 flat angles P-C4'-P energy: -41.584 tors. eta vs tors. theta energy: -66.938 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1074.931802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.931802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.931802 (E_RNA) where: Base-Base interactions energy: -644.351 where: short stacking energy: -253.130 Base-Backbone interact. energy: -0.376 local terms energy: -250.205447 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -55.107 flat angles C4'-P-C4' energy: -58.671 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -71.032 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1011.088677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.088677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.088677 (E_RNA) where: Base-Base interactions energy: -586.247 where: short stacking energy: -225.330 Base-Backbone interact. energy: 5.161 local terms energy: -250.002359 where: bonds (distance) C4'-P energy: -53.231 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -52.360 flat angles P-C4'-P energy: -35.381 tors. eta vs tors. theta energy: -61.139 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -998.623408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.623408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.423408 (E_RNA) where: Base-Base interactions energy: -586.925 where: short stacking energy: -233.633 Base-Backbone interact. energy: -2.837 local terms energy: -230.661708 where: bonds (distance) C4'-P energy: -48.821 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -55.351 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -60.794 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -963.960512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.960512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.560512 (E_RNA) where: Base-Base interactions energy: -559.797 where: short stacking energy: -222.675 Base-Backbone interact. energy: -0.281 local terms energy: -227.482646 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -48.589 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -57.657 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -941.661595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.661595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.261595 (E_RNA) where: Base-Base interactions energy: -518.772 where: short stacking energy: -215.768 Base-Backbone interact. energy: -0.739 local terms energy: -245.750891 where: bonds (distance) C4'-P energy: -48.764 bonds (distance) P-C4' energy: -53.518 flat angles C4'-P-C4' energy: -54.915 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -58.599 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -889.013168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.013168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.213168 (E_RNA) where: Base-Base interactions energy: -507.310 where: short stacking energy: -183.494 Base-Backbone interact. energy: 4.260 local terms energy: -222.162938 where: bonds (distance) C4'-P energy: -44.402 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -48.438 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -53.314 Dist. restrs. and SS energy: -163.800 (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: 108 Temperature: 1.350000 Total energy: -858.226289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.226289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.826289 (E_RNA) where: Base-Base interactions energy: -489.641 where: short stacking energy: -191.148 Base-Backbone interact. energy: 7.550 local terms energy: -208.734576 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -55.248 flat angles C4'-P-C4' energy: -50.125 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1127.861905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.861905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.461905 (E_RNA) where: Base-Base interactions energy: -652.769 where: short stacking energy: -277.196 Base-Backbone interact. energy: 0.196 local terms energy: -298.889311 where: bonds (distance) C4'-P energy: -55.225 bonds (distance) P-C4' energy: -55.791 flat angles C4'-P-C4' energy: -64.772 flat angles P-C4'-P energy: -40.637 tors. eta vs tors. theta energy: -82.464 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1099.261978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.261978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.461978 (E_RNA) where: Base-Base interactions energy: -643.202 where: short stacking energy: -254.379 Base-Backbone interact. energy: -0.006 local terms energy: -283.253461 where: bonds (distance) C4'-P energy: -58.600 bonds (distance) P-C4' energy: -56.142 flat angles C4'-P-C4' energy: -56.067 flat angles P-C4'-P energy: -40.141 tors. eta vs tors. theta energy: -72.304 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1080.185358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.185358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.985358 (E_RNA) where: Base-Base interactions energy: -635.944 where: short stacking energy: -245.749 Base-Backbone interact. energy: -0.862 local terms energy: -265.178913 where: bonds (distance) C4'-P energy: -48.870 bonds (distance) P-C4' energy: -47.160 flat angles C4'-P-C4' energy: -60.877 flat angles P-C4'-P energy: -36.302 tors. eta vs tors. theta energy: -71.970 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1083.459655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.459655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.859655 (E_RNA) where: Base-Base interactions energy: -641.292 where: short stacking energy: -262.343 Base-Backbone interact. energy: -0.331 local terms energy: -267.236791 where: bonds (distance) C4'-P energy: -55.550 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -49.990 flat angles P-C4'-P energy: -42.281 tors. eta vs tors. theta energy: -79.836 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -994.259611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.259611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.059611 (E_RNA) where: Base-Base interactions energy: -572.054 where: short stacking energy: -228.862 Base-Backbone interact. energy: -0.344 local terms energy: -243.661447 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -52.482 flat angles C4'-P-C4' energy: -58.236 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -53.529 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -981.662670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.662670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.062670 (E_RNA) where: Base-Base interactions energy: -578.102 where: short stacking energy: -226.049 Base-Backbone interact. energy: -0.827 local terms energy: -228.133588 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -46.812 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -64.936 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -962.919011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.919011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.519011 (E_RNA) where: Base-Base interactions energy: -570.115 where: short stacking energy: -207.978 Base-Backbone interact. energy: 0.275 local terms energy: -216.678289 where: bonds (distance) C4'-P energy: -33.951 bonds (distance) P-C4' energy: -50.497 flat angles C4'-P-C4' energy: -49.002 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -52.812 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -953.938051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.938051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.738051 (E_RNA) where: Base-Base interactions energy: -539.077 where: short stacking energy: -212.620 Base-Backbone interact. energy: -0.662 local terms energy: -235.999249 where: bonds (distance) C4'-P energy: -48.729 bonds (distance) P-C4' energy: -55.185 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -60.172 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -873.096687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.096687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.896687 (E_RNA) where: Base-Base interactions energy: -491.773 where: short stacking energy: -189.369 Base-Backbone interact. energy: 6.013 local terms energy: -218.136734 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -50.417 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -851.230493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.230493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.630493 (E_RNA) where: Base-Base interactions energy: -486.380 where: short stacking energy: -186.170 Base-Backbone interact. energy: -1.023 local terms energy: -189.227314 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1129.149184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.149184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.949184 (E_RNA) where: Base-Base interactions energy: -674.753 where: short stacking energy: -268.731 Base-Backbone interact. energy: -1.070 local terms energy: -275.126436 where: bonds (distance) C4'-P energy: -56.006 bonds (distance) P-C4' energy: -53.044 flat angles C4'-P-C4' energy: -57.657 flat angles P-C4'-P energy: -39.173 tors. eta vs tors. theta energy: -69.247 Dist. restrs. and SS energy: -178.200 (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: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1119.557206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.557206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.557206 (E_RNA) where: Base-Base interactions energy: -657.654 where: short stacking energy: -265.747 Base-Backbone interact. energy: -0.670 local terms energy: -281.233497 where: bonds (distance) C4'-P energy: -50.331 bonds (distance) P-C4' energy: -56.944 flat angles C4'-P-C4' energy: -59.007 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -78.872 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1119.207852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.207852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.207852 (E_RNA) where: Base-Base interactions energy: -669.866 where: short stacking energy: -272.827 Base-Backbone interact. energy: 0.891 local terms energy: -270.232722 where: bonds (distance) C4'-P energy: -51.358 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -57.887 flat angles P-C4'-P energy: -37.241 tors. eta vs tors. theta energy: -76.343 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1057.003326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.003326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.603326 (E_RNA) where: Base-Base interactions energy: -615.655 where: short stacking energy: -250.093 Base-Backbone interact. energy: -0.532 local terms energy: -264.416261 where: bonds (distance) C4'-P energy: -46.168 bonds (distance) P-C4' energy: -53.193 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -39.486 tors. eta vs tors. theta energy: -70.181 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1006.083639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.083639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.883639 (E_RNA) where: Base-Base interactions energy: -572.269 where: short stacking energy: -225.440 Base-Backbone interact. energy: 0.055 local terms energy: -255.669669 where: bonds (distance) C4'-P energy: -45.068 bonds (distance) P-C4' energy: -59.407 flat angles C4'-P-C4' energy: -49.566 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -66.068 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -979.303143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.303143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.503143 (E_RNA) where: Base-Base interactions energy: -571.394 where: short stacking energy: -227.153 Base-Backbone interact. energy: 3.585 local terms energy: -238.694400 where: bonds (distance) C4'-P energy: -49.389 bonds (distance) P-C4' energy: -52.683 flat angles C4'-P-C4' energy: -54.072 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -52.629 Dist. restrs. and SS energy: -172.800 (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: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -964.303842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.303842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.303842 (E_RNA) where: Base-Base interactions energy: -554.994 where: short stacking energy: -215.425 Base-Backbone interact. energy: 0.722 local terms energy: -230.032271 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -40.771 flat angles C4'-P-C4' energy: -53.833 flat angles P-C4'-P energy: -38.584 tors. eta vs tors. theta energy: -56.822 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -949.234799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.234799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.234799 (E_RNA) where: Base-Base interactions energy: -539.208 where: short stacking energy: -203.296 Base-Backbone interact. energy: -0.699 local terms energy: -238.327707 where: bonds (distance) C4'-P energy: -50.300 bonds (distance) P-C4' energy: -57.084 flat angles C4'-P-C4' energy: -50.402 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -51.810 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -864.631852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.631852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.631852 (E_RNA) where: Base-Base interactions energy: -481.900 where: short stacking energy: -185.092 Base-Backbone interact. energy: -2.028 local terms energy: -209.703491 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -49.590 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -889.435660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.435660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.835660 (E_RNA) where: Base-Base interactions energy: -514.662 where: short stacking energy: -196.527 Base-Backbone interact. energy: 2.356 local terms energy: -211.529255 where: bonds (distance) C4'-P energy: -45.783 bonds (distance) P-C4' energy: -51.050 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1124.617178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.617178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.417178 (E_RNA) where: Base-Base interactions energy: -662.584 where: short stacking energy: -270.776 Base-Backbone interact. energy: -1.083 local terms energy: -282.749920 where: bonds (distance) C4'-P energy: -53.801 bonds (distance) P-C4' energy: -54.776 flat angles C4'-P-C4' energy: -61.758 flat angles P-C4'-P energy: -44.015 tors. eta vs tors. theta energy: -68.401 Dist. restrs. and SS energy: -178.200 (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: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1135.216457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.216457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.416457 (E_RNA) where: Base-Base interactions energy: -673.749 where: short stacking energy: -285.235 Base-Backbone interact. energy: -0.287 local terms energy: -288.380724 where: bonds (distance) C4'-P energy: -49.971 bonds (distance) P-C4' energy: -53.005 flat angles C4'-P-C4' energy: -63.734 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -86.777 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1110.084448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.084448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.084448 (E_RNA) where: Base-Base interactions energy: -650.964 where: short stacking energy: -263.592 Base-Backbone interact. energy: -0.241 local terms energy: -278.879864 where: bonds (distance) C4'-P energy: -57.582 bonds (distance) P-C4' energy: -50.133 flat angles C4'-P-C4' energy: -57.279 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -79.537 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1041.869408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.869408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.669408 (E_RNA) where: Base-Base interactions energy: -606.334 where: short stacking energy: -251.709 Base-Backbone interact. energy: -1.085 local terms energy: -256.250310 where: bonds (distance) C4'-P energy: -50.956 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -51.492 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -72.359 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1004.901425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.901425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.501425 (E_RNA) where: Base-Base interactions energy: -572.376 where: short stacking energy: -230.609 Base-Backbone interact. energy: -0.166 local terms energy: -255.959420 where: bonds (distance) C4'-P energy: -52.434 bonds (distance) P-C4' energy: -55.045 flat angles C4'-P-C4' energy: -53.320 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -60.820 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -995.790328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.790328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.190328 (E_RNA) where: Base-Base interactions energy: -566.303 where: short stacking energy: -219.836 Base-Backbone interact. energy: 0.012 local terms energy: -254.899829 where: bonds (distance) C4'-P energy: -46.104 bonds (distance) P-C4' energy: -53.076 flat angles C4'-P-C4' energy: -59.342 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -64.804 Dist. restrs. and SS energy: -174.600 (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: 111 Temperature: 1.200000 Total energy: -951.274564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.274564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.874564 (E_RNA) where: Base-Base interactions energy: -541.758 where: short stacking energy: -188.863 Base-Backbone interact. energy: 4.079 local terms energy: -237.196251 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -49.018 flat angles C4'-P-C4' energy: -58.437 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: -176.400 (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: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -925.836480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.836480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.836480 (E_RNA) where: Base-Base interactions energy: -537.991 where: short stacking energy: -213.808 Base-Backbone interact. energy: 1.319 local terms energy: -209.164491 where: bonds (distance) C4'-P energy: -45.998 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -873.177862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.177862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.577862 (E_RNA) where: Base-Base interactions energy: -494.660 where: short stacking energy: -194.901 Base-Backbone interact. energy: 5.038 local terms energy: -217.955871 where: bonds (distance) C4'-P energy: -50.573 bonds (distance) P-C4' energy: -42.581 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -884.604548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.604548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.204548 (E_RNA) where: Base-Base interactions energy: -505.385 where: short stacking energy: -207.956 Base-Backbone interact. energy: -0.836 local terms energy: -219.983299 where: bonds (distance) C4'-P energy: -47.168 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -49.053 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -52.435 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1162.494464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.494464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.894464 (E_RNA) where: Base-Base interactions energy: -703.578 where: short stacking energy: -281.803 Base-Backbone interact. energy: -0.757 local terms energy: -283.559826 where: bonds (distance) C4'-P energy: -55.574 bonds (distance) P-C4' energy: -57.538 flat angles C4'-P-C4' energy: -55.915 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -80.320 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1111.734221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.734221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.734221 (E_RNA) where: Base-Base interactions energy: -641.774 where: short stacking energy: -258.959 Base-Backbone interact. energy: 1.241 local terms energy: -291.201036 where: bonds (distance) C4'-P energy: -55.449 bonds (distance) P-C4' energy: -55.469 flat angles C4'-P-C4' energy: -63.209 flat angles P-C4'-P energy: -43.042 tors. eta vs tors. theta energy: -74.032 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1104.004618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.004618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.004618 (E_RNA) where: Base-Base interactions energy: -639.956 where: short stacking energy: -258.840 Base-Backbone interact. energy: -1.654 local terms energy: -282.394498 where: bonds (distance) C4'-P energy: -52.029 bonds (distance) P-C4' energy: -55.783 flat angles C4'-P-C4' energy: -64.691 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -75.913 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1058.464333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.464333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.464333 (E_RNA) where: Base-Base interactions energy: -627.009 where: short stacking energy: -243.682 Base-Backbone interact. energy: -0.622 local terms energy: -250.833662 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -52.401 flat angles C4'-P-C4' energy: -54.719 flat angles P-C4'-P energy: -38.033 tors. eta vs tors. theta energy: -64.347 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1023.090373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.090373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.890373 (E_RNA) where: Base-Base interactions energy: -576.533 where: short stacking energy: -224.741 Base-Backbone interact. energy: -0.513 local terms energy: -267.844684 where: bonds (distance) C4'-P energy: -53.668 bonds (distance) P-C4' energy: -53.132 flat angles C4'-P-C4' energy: -55.547 flat angles P-C4'-P energy: -41.657 tors. eta vs tors. theta energy: -63.841 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -999.250006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.250006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.050006 (E_RNA) where: Base-Base interactions energy: -576.774 where: short stacking energy: -222.596 Base-Backbone interact. energy: -0.682 local terms energy: -243.593675 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -53.222 flat angles C4'-P-C4' energy: -56.367 flat angles P-C4'-P energy: -35.770 tors. eta vs tors. theta energy: -56.902 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -932.099834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.099834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.699834 (E_RNA) where: Base-Base interactions energy: -509.877 where: short stacking energy: -194.497 Base-Backbone interact. energy: -1.133 local terms energy: -244.690143 where: bonds (distance) C4'-P energy: -48.480 bonds (distance) P-C4' energy: -53.746 flat angles C4'-P-C4' energy: -47.311 flat angles P-C4'-P energy: -41.281 tors. eta vs tors. theta energy: -53.872 Dist. restrs. and SS energy: -176.400 (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: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -932.383867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.383867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.583867 (E_RNA) where: Base-Base interactions energy: -528.470 where: short stacking energy: -203.312 Base-Backbone interact. energy: -0.382 local terms energy: -230.731485 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -62.427 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -56.370 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -899.902112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.902112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.702112 (E_RNA) where: Base-Base interactions energy: -523.811 where: short stacking energy: -198.134 Base-Backbone interact. energy: 2.691 local terms energy: -209.582359 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -51.191 flat angles C4'-P-C4' energy: -48.372 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -847.224166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.224166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.224166 (E_RNA) where: Base-Base interactions energy: -483.638 where: short stacking energy: -172.089 Base-Backbone interact. energy: -1.608 local terms energy: -190.977813 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -47.590 flat angles C4'-P-C4' energy: -40.099 flat angles P-C4'-P energy: -39.621 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1157.550844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.550844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.350844 (E_RNA) where: Base-Base interactions energy: -676.341 where: short stacking energy: -279.770 Base-Backbone interact. energy: -0.497 local terms energy: -302.512865 where: bonds (distance) C4'-P energy: -54.831 bonds (distance) P-C4' energy: -64.242 flat angles C4'-P-C4' energy: -58.689 flat angles P-C4'-P energy: -44.724 tors. eta vs tors. theta energy: -80.027 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1114.864893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.864893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.464893 (E_RNA) where: Base-Base interactions energy: -651.994 where: short stacking energy: -266.195 Base-Backbone interact. energy: -1.737 local terms energy: -284.733775 where: bonds (distance) C4'-P energy: -57.703 bonds (distance) P-C4' energy: -56.652 flat angles C4'-P-C4' energy: -50.400 flat angles P-C4'-P energy: -40.271 tors. eta vs tors. theta energy: -79.706 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1080.269569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.269569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.869569 (E_RNA) where: Base-Base interactions energy: -636.928 where: short stacking energy: -246.171 Base-Backbone interact. energy: -1.951 local terms energy: -264.990613 where: bonds (distance) C4'-P energy: -51.816 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -60.833 flat angles P-C4'-P energy: -41.771 tors. eta vs tors. theta energy: -63.405 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1029.726609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.726609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.126609 (E_RNA) where: Base-Base interactions energy: -591.702 where: short stacking energy: -253.706 Base-Backbone interact. energy: 0.286 local terms energy: -263.711279 where: bonds (distance) C4'-P energy: -46.861 bonds (distance) P-C4' energy: -54.602 flat angles C4'-P-C4' energy: -51.953 flat angles P-C4'-P energy: -37.840 tors. eta vs tors. theta energy: -72.455 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1020.034887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.034887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.634887 (E_RNA) where: Base-Base interactions energy: -595.892 where: short stacking energy: -238.884 Base-Backbone interact. energy: -1.840 local terms energy: -245.902927 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -41.437 tors. eta vs tors. theta energy: -68.599 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -996.952360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.952360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.352360 (E_RNA) where: Base-Base interactions energy: -571.492 where: short stacking energy: -218.311 Base-Backbone interact. energy: -0.423 local terms energy: -250.436885 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -62.415 flat angles C4'-P-C4' energy: -53.251 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -60.693 Dist. restrs. and SS energy: -174.600 (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: 113 Temperature: 1.200000 Total energy: -933.774724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.774724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.374724 (E_RNA) where: Base-Base interactions energy: -518.442 where: short stacking energy: -195.714 Base-Backbone interact. energy: -0.248 local terms energy: -238.684596 where: bonds (distance) C4'-P energy: -49.844 bonds (distance) P-C4' energy: -49.700 flat angles C4'-P-C4' energy: -52.539 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -54.794 Dist. restrs. and SS energy: -176.400 (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: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -911.939715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.939715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.139715 (E_RNA) where: Base-Base interactions energy: -523.848 where: short stacking energy: -195.726 Base-Backbone interact. energy: 0.285 local terms energy: -215.577130 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -52.258 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -878.624565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.624565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.624565 (E_RNA) where: Base-Base interactions energy: -481.142 where: short stacking energy: -185.956 Base-Backbone interact. energy: 1.367 local terms energy: -227.848815 where: bonds (distance) C4'-P energy: -48.790 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -53.821 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: -171.000 (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: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -814.503520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.503520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.503520 (E_RNA) where: Base-Base interactions energy: -450.789 where: short stacking energy: -175.769 Base-Backbone interact. energy: -0.776 local terms energy: -191.938099 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -34.600 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1175.617440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.617440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.017440 (E_RNA) where: Base-Base interactions energy: -708.425 where: short stacking energy: -279.368 Base-Backbone interact. energy: -0.396 local terms energy: -292.196779 where: bonds (distance) C4'-P energy: -54.038 bonds (distance) P-C4' energy: -56.409 flat angles C4'-P-C4' energy: -62.681 flat angles P-C4'-P energy: -41.034 tors. eta vs tors. theta energy: -78.035 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1127.449846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.449846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.449846 (E_RNA) where: Base-Base interactions energy: -659.565 where: short stacking energy: -278.787 Base-Backbone interact. energy: -0.194 local terms energy: -287.691304 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -60.085 flat angles C4'-P-C4' energy: -58.318 flat angles P-C4'-P energy: -44.078 tors. eta vs tors. theta energy: -81.632 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1073.249244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.249244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.049244 (E_RNA) where: Base-Base interactions energy: -629.871 where: short stacking energy: -248.613 Base-Backbone interact. energy: -0.541 local terms energy: -264.637832 where: bonds (distance) C4'-P energy: -48.974 bonds (distance) P-C4' energy: -54.867 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -41.250 tors. eta vs tors. theta energy: -65.086 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1053.606358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.606358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.206358 (E_RNA) where: Base-Base interactions energy: -614.036 where: short stacking energy: -243.605 Base-Backbone interact. energy: -0.910 local terms energy: -262.260436 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -53.971 flat angles C4'-P-C4' energy: -58.662 flat angles P-C4'-P energy: -39.065 tors. eta vs tors. theta energy: -71.128 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1020.447192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.447192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.247192 (E_RNA) where: Base-Base interactions energy: -591.179 where: short stacking energy: -238.804 Base-Backbone interact. energy: -1.147 local terms energy: -249.920721 where: bonds (distance) C4'-P energy: -54.791 bonds (distance) P-C4' energy: -40.777 flat angles C4'-P-C4' energy: -57.769 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -62.891 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -998.541106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.541106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.341106 (E_RNA) where: Base-Base interactions energy: -584.139 where: short stacking energy: -222.527 Base-Backbone interact. energy: 0.221 local terms energy: -236.423134 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -54.596 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -65.163 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -941.746079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.746079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.546079 (E_RNA) where: Base-Base interactions energy: -538.212 where: short stacking energy: -206.339 Base-Backbone interact. energy: -0.202 local terms energy: -225.131696 where: bonds (distance) C4'-P energy: -48.164 bonds (distance) P-C4' energy: -50.106 flat angles C4'-P-C4' energy: -52.059 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -42.347 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -933.779736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.779736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.179736 (E_RNA) where: Base-Base interactions energy: -536.127 where: short stacking energy: -214.014 Base-Backbone interact. energy: 1.213 local terms energy: -224.265419 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -61.324 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -59.937 Dist. restrs. and SS energy: -174.600 (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: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -862.046892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.046892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.646892 (E_RNA) where: Base-Base interactions energy: -472.482 where: short stacking energy: -180.529 Base-Backbone interact. energy: -0.272 local terms energy: -221.892716 where: bonds (distance) C4'-P energy: -54.479 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -51.642 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -860.562931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.562931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.962931 (E_RNA) where: Base-Base interactions energy: -483.220 where: short stacking energy: -180.183 Base-Backbone interact. energy: 0.189 local terms energy: -202.931261 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -45.796 flat angles C4'-P-C4' energy: -50.985 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1169.655745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.655745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.455745 (E_RNA) where: Base-Base interactions energy: -695.203 where: short stacking energy: -280.201 Base-Backbone interact. energy: -1.202 local terms energy: -295.050478 where: bonds (distance) C4'-P energy: -55.261 bonds (distance) P-C4' energy: -57.550 flat angles C4'-P-C4' energy: -66.003 flat angles P-C4'-P energy: -39.214 tors. eta vs tors. theta energy: -77.024 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1117.503627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.503627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.503627 (E_RNA) where: Base-Base interactions energy: -661.491 where: short stacking energy: -271.293 Base-Backbone interact. energy: -1.345 local terms energy: -274.667765 where: bonds (distance) C4'-P energy: -50.894 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -56.177 flat angles P-C4'-P energy: -46.915 tors. eta vs tors. theta energy: -77.137 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1106.737554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.737554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.137554 (E_RNA) where: Base-Base interactions energy: -655.748 where: short stacking energy: -252.038 Base-Backbone interact. energy: 1.657 local terms energy: -278.046399 where: bonds (distance) C4'-P energy: -57.524 bonds (distance) P-C4' energy: -52.673 flat angles C4'-P-C4' energy: -60.183 flat angles P-C4'-P energy: -36.164 tors. eta vs tors. theta energy: -71.502 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1055.627618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.627618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.627618 (E_RNA) where: Base-Base interactions energy: -608.566 where: short stacking energy: -244.401 Base-Backbone interact. energy: -0.724 local terms energy: -266.338295 where: bonds (distance) C4'-P energy: -49.263 bonds (distance) P-C4' energy: -50.288 flat angles C4'-P-C4' energy: -64.017 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -69.237 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1024.656371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.656371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.456371 (E_RNA) where: Base-Base interactions energy: -588.314 where: short stacking energy: -246.422 Base-Backbone interact. energy: 3.610 local terms energy: -261.752132 where: bonds (distance) C4'-P energy: -52.506 bonds (distance) P-C4' energy: -54.883 flat angles C4'-P-C4' energy: -56.369 flat angles P-C4'-P energy: -38.122 tors. eta vs tors. theta energy: -59.873 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -991.832053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.832053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.632053 (E_RNA) where: Base-Base interactions energy: -566.860 where: short stacking energy: -239.407 Base-Backbone interact. energy: -0.093 local terms energy: -246.679004 where: bonds (distance) C4'-P energy: -43.854 bonds (distance) P-C4' energy: -51.448 flat angles C4'-P-C4' energy: -55.894 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -65.198 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -933.698236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.698236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.298236 (E_RNA) where: Base-Base interactions energy: -533.431 where: short stacking energy: -195.545 Base-Backbone interact. energy: -1.743 local terms energy: -222.124150 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -57.815 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -52.542 Dist. restrs. and SS energy: -176.400 (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: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -964.388839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.388839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.788839 (E_RNA) where: Base-Base interactions energy: -560.904 where: short stacking energy: -210.342 Base-Backbone interact. energy: -0.888 local terms energy: -227.997208 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -46.922 flat angles P-C4'-P energy: -39.251 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: -174.600 (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: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -861.979281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.979281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.979281 (E_RNA) where: Base-Base interactions energy: -469.064 where: short stacking energy: -173.888 Base-Backbone interact. energy: 0.534 local terms energy: -231.448707 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -55.496 flat angles P-C4'-P energy: -36.481 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -830.705239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.705239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.705239 (E_RNA) where: Base-Base interactions energy: -457.959 where: short stacking energy: -178.964 Base-Backbone interact. energy: -0.301 local terms energy: -201.445285 where: bonds (distance) C4'-P energy: -36.475 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -52.876 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1156.693420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.693420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.693420 (E_RNA) where: Base-Base interactions energy: -687.833 where: short stacking energy: -263.913 Base-Backbone interact. energy: -0.664 local terms energy: -288.196406 where: bonds (distance) C4'-P energy: -57.320 bonds (distance) P-C4' energy: -54.076 flat angles C4'-P-C4' energy: -62.905 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -78.435 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1120.868049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.868049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.468049 (E_RNA) where: Base-Base interactions energy: -652.551 where: short stacking energy: -260.166 Base-Backbone interact. energy: -0.500 local terms energy: -291.417042 where: bonds (distance) C4'-P energy: -54.138 bonds (distance) P-C4' energy: -54.968 flat angles C4'-P-C4' energy: -63.148 flat angles P-C4'-P energy: -38.554 tors. eta vs tors. theta energy: -80.609 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1084.112824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.112824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.912824 (E_RNA) where: Base-Base interactions energy: -622.896 where: short stacking energy: -260.648 Base-Backbone interact. energy: -0.921 local terms energy: -282.095949 where: bonds (distance) C4'-P energy: -51.034 bonds (distance) P-C4' energy: -51.501 flat angles C4'-P-C4' energy: -57.035 flat angles P-C4'-P energy: -40.699 tors. eta vs tors. theta energy: -81.828 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1049.994220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.994220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.794220 (E_RNA) where: Base-Base interactions energy: -625.434 where: short stacking energy: -239.841 Base-Backbone interact. energy: 7.468 local terms energy: -253.828695 where: bonds (distance) C4'-P energy: -47.765 bonds (distance) P-C4' energy: -57.498 flat angles C4'-P-C4' energy: -51.757 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -65.544 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1008.711498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.711498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.711498 (E_RNA) where: Base-Base interactions energy: -587.161 where: short stacking energy: -251.163 Base-Backbone interact. energy: -0.494 local terms energy: -241.056514 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -48.134 flat angles C4'-P-C4' energy: -53.311 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -65.797 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -994.318124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.318124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.318124 (E_RNA) where: Base-Base interactions energy: -570.436 where: short stacking energy: -227.192 Base-Backbone interact. energy: -2.669 local terms energy: -241.212950 where: bonds (distance) C4'-P energy: -46.805 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -45.087 flat angles P-C4'-P energy: -37.528 tors. eta vs tors. theta energy: -65.871 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -966.060617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.060617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.660617 (E_RNA) where: Base-Base interactions energy: -539.272 where: short stacking energy: -202.159 Base-Backbone interact. energy: 0.464 local terms energy: -250.852563 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -53.791 flat angles C4'-P-C4' energy: -59.299 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -58.726 Dist. restrs. and SS energy: -176.400 (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: 116 Temperature: 1.250000 Total energy: -930.917872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.917872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.917872 (E_RNA) where: Base-Base interactions energy: -537.977 where: short stacking energy: -188.347 Base-Backbone interact. energy: 0.626 local terms energy: -222.567161 where: bonds (distance) C4'-P energy: -42.674 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -48.995 flat angles P-C4'-P energy: -40.557 tors. eta vs tors. theta energy: -40.930 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -851.698721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.698721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.698721 (E_RNA) where: Base-Base interactions energy: -488.095 where: short stacking energy: -185.834 Base-Backbone interact. energy: 0.349 local terms energy: -192.953268 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -44.648 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: -171.000 (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: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -857.823565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.823565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.423565 (E_RNA) where: Base-Base interactions energy: -473.473 where: short stacking energy: -178.475 Base-Backbone interact. energy: -0.188 local terms energy: -225.763318 where: bonds (distance) C4'-P energy: -52.227 bonds (distance) P-C4' energy: -38.891 flat angles C4'-P-C4' energy: -44.950 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -54.694 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1165.587484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.587484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.387484 (E_RNA) where: Base-Base interactions energy: -691.413 where: short stacking energy: -279.775 Base-Backbone interact. energy: 0.181 local terms energy: -296.155409 where: bonds (distance) C4'-P energy: -50.566 bonds (distance) P-C4' energy: -58.733 flat angles C4'-P-C4' energy: -60.924 flat angles P-C4'-P energy: -43.880 tors. eta vs tors. theta energy: -82.052 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1111.548994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.548994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.548994 (E_RNA) where: Base-Base interactions energy: -635.000 where: short stacking energy: -260.720 Base-Backbone interact. energy: -1.567 local terms energy: -294.981280 where: bonds (distance) C4'-P energy: -54.990 bonds (distance) P-C4' energy: -61.195 flat angles C4'-P-C4' energy: -58.989 flat angles P-C4'-P energy: -39.309 tors. eta vs tors. theta energy: -80.497 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1106.689822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.689822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.289822 (E_RNA) where: Base-Base interactions energy: -664.157 where: short stacking energy: -275.538 Base-Backbone interact. energy: -0.588 local terms energy: -265.544885 where: bonds (distance) C4'-P energy: -52.174 bonds (distance) P-C4' energy: -44.825 flat angles C4'-P-C4' energy: -54.425 flat angles P-C4'-P energy: -40.216 tors. eta vs tors. theta energy: -73.905 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1051.827978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.827978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.427978 (E_RNA) where: Base-Base interactions energy: -603.395 where: short stacking energy: -231.293 Base-Backbone interact. energy: -1.134 local terms energy: -270.899054 where: bonds (distance) C4'-P energy: -53.913 bonds (distance) P-C4' energy: -58.129 flat angles C4'-P-C4' energy: -52.716 flat angles P-C4'-P energy: -36.531 tors. eta vs tors. theta energy: -69.611 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1016.815173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.815173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.615173 (E_RNA) where: Base-Base interactions energy: -593.824 where: short stacking energy: -223.453 Base-Backbone interact. energy: -0.640 local terms energy: -244.150866 where: bonds (distance) C4'-P energy: -52.490 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -65.710 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -994.524865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.524865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.324865 (E_RNA) where: Base-Base interactions energy: -567.705 where: short stacking energy: -232.666 Base-Backbone interact. energy: -0.481 local terms energy: -248.139072 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -50.648 flat angles P-C4'-P energy: -40.174 tors. eta vs tors. theta energy: -68.421 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -952.078806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.078806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.678806 (E_RNA) where: Base-Base interactions energy: -535.323 where: short stacking energy: -213.067 Base-Backbone interact. energy: -1.283 local terms energy: -239.073530 where: bonds (distance) C4'-P energy: -48.793 bonds (distance) P-C4' energy: -51.118 flat angles C4'-P-C4' energy: -52.092 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -55.622 Dist. restrs. and SS energy: -176.400 (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: 117 Temperature: 1.250000 Total energy: -935.345955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.345955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.945955 (E_RNA) where: Base-Base interactions energy: -531.115 where: short stacking energy: -205.725 Base-Backbone interact. energy: -1.051 local terms energy: -226.779566 where: bonds (distance) C4'-P energy: -48.969 bonds (distance) P-C4' energy: -51.429 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -862.565209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.565209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.565209 (E_RNA) where: Base-Base interactions energy: -485.817 where: short stacking energy: -173.784 Base-Backbone interact. energy: 0.147 local terms energy: -205.895299 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: -171.000 (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: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -846.696746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.696746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.696746 (E_RNA) where: Base-Base interactions energy: -476.299 where: short stacking energy: -193.812 Base-Backbone interact. energy: -0.117 local terms energy: -208.280565 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -42.111 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -55.766 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1160.582283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.582283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.382283 (E_RNA) where: Base-Base interactions energy: -688.861 where: short stacking energy: -284.791 Base-Backbone interact. energy: -1.327 local terms energy: -292.193673 where: bonds (distance) C4'-P energy: -50.958 bonds (distance) P-C4' energy: -58.574 flat angles C4'-P-C4' energy: -61.805 flat angles P-C4'-P energy: -40.784 tors. eta vs tors. theta energy: -80.073 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1115.140758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.140758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.140758 (E_RNA) where: Base-Base interactions energy: -656.961 where: short stacking energy: -261.790 Base-Backbone interact. energy: -2.070 local terms energy: -276.109673 where: bonds (distance) C4'-P energy: -53.476 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -60.118 flat angles P-C4'-P energy: -41.227 tors. eta vs tors. theta energy: -74.788 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1097.287399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.287399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.287399 (E_RNA) where: Base-Base interactions energy: -652.954 where: short stacking energy: -275.663 Base-Backbone interact. energy: -0.810 local terms energy: -263.523001 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -56.312 flat angles P-C4'-P energy: -42.359 tors. eta vs tors. theta energy: -75.648 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1044.386880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.386880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.786880 (E_RNA) where: Base-Base interactions energy: -610.159 where: short stacking energy: -239.735 Base-Backbone interact. energy: 1.253 local terms energy: -260.881627 where: bonds (distance) C4'-P energy: -46.124 bonds (distance) P-C4' energy: -64.668 flat angles C4'-P-C4' energy: -59.607 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -59.842 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1035.676137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.676137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.476137 (E_RNA) where: Base-Base interactions energy: -605.569 where: short stacking energy: -233.142 Base-Backbone interact. energy: 0.943 local terms energy: -252.849770 where: bonds (distance) C4'-P energy: -52.063 bonds (distance) P-C4' energy: -48.560 flat angles C4'-P-C4' energy: -57.571 flat angles P-C4'-P energy: -41.278 tors. eta vs tors. theta energy: -53.378 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -992.306174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.306174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.506174 (E_RNA) where: Base-Base interactions energy: -571.299 where: short stacking energy: -232.069 Base-Backbone interact. energy: -0.690 local terms energy: -247.517956 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -51.770 flat angles C4'-P-C4' energy: -61.841 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -60.854 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -979.956968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.956968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.556968 (E_RNA) where: Base-Base interactions energy: -569.876 where: short stacking energy: -223.192 Base-Backbone interact. energy: -1.483 local terms energy: -232.198156 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -50.102 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -41.973 tors. eta vs tors. theta energy: -55.279 Dist. restrs. and SS energy: -176.400 (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: 118 Temperature: 1.250000 Total energy: -919.660166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.660166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.860166 (E_RNA) where: Base-Base interactions energy: -541.537 where: short stacking energy: -199.196 Base-Backbone interact. energy: 0.857 local terms energy: -206.180366 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -53.192 flat angles C4'-P-C4' energy: -40.918 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -849.725449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.725449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.325449 (E_RNA) where: Base-Base interactions energy: -479.270 where: short stacking energy: -188.334 Base-Backbone interact. energy: -0.260 local terms energy: -211.795355 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -49.816 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -53.590 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -865.494210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.494210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.494210 (E_RNA) where: Base-Base interactions energy: -468.429 where: short stacking energy: -175.543 Base-Backbone interact. energy: 2.118 local terms energy: -219.182808 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -46.205 flat angles C4'-P-C4' energy: -54.763 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1170.564882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.564882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.364882 (E_RNA) where: Base-Base interactions energy: -699.975 where: short stacking energy: -287.970 Base-Backbone interact. energy: -0.360 local terms energy: -292.030379 where: bonds (distance) C4'-P energy: -53.556 bonds (distance) P-C4' energy: -55.209 flat angles C4'-P-C4' energy: -64.021 flat angles P-C4'-P energy: -41.681 tors. eta vs tors. theta energy: -77.564 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1106.840870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.840870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.440870 (E_RNA) where: Base-Base interactions energy: -640.054 where: short stacking energy: -258.269 Base-Backbone interact. energy: -1.391 local terms energy: -288.995629 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -57.798 flat angles C4'-P-C4' energy: -58.489 flat angles P-C4'-P energy: -45.990 tors. eta vs tors. theta energy: -80.758 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1084.379122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.379122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.379122 (E_RNA) where: Base-Base interactions energy: -637.101 where: short stacking energy: -248.570 Base-Backbone interact. energy: -0.512 local terms energy: -266.765947 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -54.495 flat angles C4'-P-C4' energy: -59.158 flat angles P-C4'-P energy: -44.042 tors. eta vs tors. theta energy: -66.944 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1035.539762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.539762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.539762 (E_RNA) where: Base-Base interactions energy: -602.516 where: short stacking energy: -241.289 Base-Backbone interact. energy: -1.645 local terms energy: -251.378572 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -56.484 flat angles C4'-P-C4' energy: -54.034 flat angles P-C4'-P energy: -40.645 tors. eta vs tors. theta energy: -63.807 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1010.024267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.024267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.024267 (E_RNA) where: Base-Base interactions energy: -575.823 where: short stacking energy: -220.730 Base-Backbone interact. energy: -1.156 local terms energy: -253.044943 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -56.021 flat angles C4'-P-C4' energy: -53.537 flat angles P-C4'-P energy: -37.084 tors. eta vs tors. theta energy: -59.656 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1001.643005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.643005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.443005 (E_RNA) where: Base-Base interactions energy: -575.651 where: short stacking energy: -226.125 Base-Backbone interact. energy: -0.526 local terms energy: -247.266653 where: bonds (distance) C4'-P energy: -49.769 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -53.795 flat angles P-C4'-P energy: -39.515 tors. eta vs tors. theta energy: -62.258 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -994.269689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.269689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.269689 (E_RNA) where: Base-Base interactions energy: -560.848 where: short stacking energy: -206.255 Base-Backbone interact. energy: -1.857 local terms energy: -251.564086 where: bonds (distance) C4'-P energy: -56.106 bonds (distance) P-C4' energy: -49.358 flat angles C4'-P-C4' energy: -56.828 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -57.308 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -886.879271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.879271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.679271 (E_RNA) where: Base-Base interactions energy: -521.813 where: short stacking energy: -196.966 Base-Backbone interact. energy: 0.900 local terms energy: -205.766646 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -887.969596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.969596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.769596 (E_RNA) where: Base-Base interactions energy: -514.161 where: short stacking energy: -199.925 Base-Backbone interact. energy: -1.425 local terms energy: -203.183270 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -49.805 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -793.665172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.665172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.065172 (E_RNA) where: Base-Base interactions energy: -456.514 where: short stacking energy: -174.605 Base-Backbone interact. energy: 2.134 local terms energy: -182.685444 where: bonds (distance) C4'-P energy: -37.089 bonds (distance) P-C4' energy: -48.139 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1127.531614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.531614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.531614 (E_RNA) where: Base-Base interactions energy: -652.206 where: short stacking energy: -276.428 Base-Backbone interact. energy: -0.703 local terms energy: -294.622630 where: bonds (distance) C4'-P energy: -52.616 bonds (distance) P-C4' energy: -56.535 flat angles C4'-P-C4' energy: -59.634 flat angles P-C4'-P energy: -45.200 tors. eta vs tors. theta energy: -80.637 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1133.170022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.170022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.570022 (E_RNA) where: Base-Base interactions energy: -665.598 where: short stacking energy: -267.391 Base-Backbone interact. energy: -1.015 local terms energy: -291.957006 where: bonds (distance) C4'-P energy: -57.645 bonds (distance) P-C4' energy: -59.370 flat angles C4'-P-C4' energy: -57.139 flat angles P-C4'-P energy: -44.306 tors. eta vs tors. theta energy: -73.496 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1069.269338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.269338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.069338 (E_RNA) where: Base-Base interactions energy: -615.428 where: short stacking energy: -244.719 Base-Backbone interact. energy: -1.032 local terms energy: -274.609203 where: bonds (distance) C4'-P energy: -51.044 bonds (distance) P-C4' energy: -55.133 flat angles C4'-P-C4' energy: -57.581 flat angles P-C4'-P energy: -39.103 tors. eta vs tors. theta energy: -71.749 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1051.815822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.815822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.415822 (E_RNA) where: Base-Base interactions energy: -604.307 where: short stacking energy: -251.002 Base-Backbone interact. energy: -0.413 local terms energy: -270.695988 where: bonds (distance) C4'-P energy: -49.138 bonds (distance) P-C4' energy: -51.959 flat angles C4'-P-C4' energy: -57.385 flat angles P-C4'-P energy: -43.898 tors. eta vs tors. theta energy: -68.315 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1020.655285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.655285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.655285 (E_RNA) where: Base-Base interactions energy: -602.599 where: short stacking energy: -234.157 Base-Backbone interact. energy: 0.388 local terms energy: -238.444418 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -51.113 flat angles C4'-P-C4' energy: -49.978 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -60.486 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -986.086767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.086767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.686767 (E_RNA) where: Base-Base interactions energy: -585.912 where: short stacking energy: -227.689 Base-Backbone interact. energy: 0.703 local terms energy: -224.477759 where: bonds (distance) C4'-P energy: -46.243 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -45.495 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -57.584 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -972.553264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.553264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.553264 (E_RNA) where: Base-Base interactions energy: -577.453 where: short stacking energy: -213.421 Base-Backbone interact. energy: 2.302 local terms energy: -217.402445 where: bonds (distance) C4'-P energy: -40.630 bonds (distance) P-C4' energy: -53.464 flat angles C4'-P-C4' energy: -48.724 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -883.449613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.449613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.849613 (E_RNA) where: Base-Base interactions energy: -518.577 where: short stacking energy: -191.108 Base-Backbone interact. energy: 5.369 local terms energy: -204.641455 where: bonds (distance) C4'-P energy: -35.260 bonds (distance) P-C4' energy: -50.160 flat angles C4'-P-C4' energy: -54.152 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -38.990 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -910.906478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.906478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.106478 (E_RNA) where: Base-Base interactions energy: -523.722 where: short stacking energy: -212.444 Base-Backbone interact. energy: -1.062 local terms energy: -213.322292 where: bonds (distance) C4'-P energy: -37.694 bonds (distance) P-C4' energy: -40.271 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -38.309 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -780.166015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.166015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.766015 (E_RNA) where: Base-Base interactions energy: -412.030 where: short stacking energy: -167.389 Base-Backbone interact. energy: 5.602 local terms energy: -224.338479 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -47.047 flat angles P-C4'-P energy: -38.619 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1137.545397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.545397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.545397 (E_RNA) where: Base-Base interactions energy: -648.167 where: short stacking energy: -275.217 Base-Backbone interact. energy: -0.834 local terms energy: -308.544318 where: bonds (distance) C4'-P energy: -53.183 bonds (distance) P-C4' energy: -52.443 flat angles C4'-P-C4' energy: -62.880 flat angles P-C4'-P energy: -51.578 tors. eta vs tors. theta energy: -88.460 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1138.986502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.986502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.386502 (E_RNA) where: Base-Base interactions energy: -670.610 where: short stacking energy: -260.899 Base-Backbone interact. energy: -0.538 local terms energy: -293.237765 where: bonds (distance) C4'-P energy: -48.792 bonds (distance) P-C4' energy: -58.928 flat angles C4'-P-C4' energy: -64.678 flat angles P-C4'-P energy: -46.102 tors. eta vs tors. theta energy: -74.738 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1067.139819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.139819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.939819 (E_RNA) where: Base-Base interactions energy: -627.722 where: short stacking energy: -242.379 Base-Backbone interact. energy: -0.553 local terms energy: -260.665308 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -56.790 flat angles C4'-P-C4' energy: -48.440 flat angles P-C4'-P energy: -39.306 tors. eta vs tors. theta energy: -66.572 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1057.593426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.593426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.593426 (E_RNA) where: Base-Base interactions energy: -630.399 where: short stacking energy: -249.369 Base-Backbone interact. energy: -0.800 local terms energy: -246.394477 where: bonds (distance) C4'-P energy: -46.611 bonds (distance) P-C4' energy: -53.555 flat angles C4'-P-C4' energy: -56.861 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -65.200 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1027.986920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.986920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.986920 (E_RNA) where: Base-Base interactions energy: -592.593 where: short stacking energy: -248.618 Base-Backbone interact. energy: -1.061 local terms energy: -254.333797 where: bonds (distance) C4'-P energy: -40.679 bonds (distance) P-C4' energy: -54.401 flat angles C4'-P-C4' energy: -53.064 flat angles P-C4'-P energy: -38.206 tors. eta vs tors. theta energy: -67.984 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -992.882124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.882124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.082124 (E_RNA) where: Base-Base interactions energy: -578.263 where: short stacking energy: -221.059 Base-Backbone interact. energy: -1.987 local terms energy: -239.833003 where: bonds (distance) C4'-P energy: -50.037 bonds (distance) P-C4' energy: -52.874 flat angles C4'-P-C4' energy: -51.580 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -52.786 Dist. restrs. and SS energy: -172.800 (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: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -970.091919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.091919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.891919 (E_RNA) where: Base-Base interactions energy: -565.026 where: short stacking energy: -235.389 Base-Backbone interact. energy: 5.917 local terms energy: -232.783562 where: bonds (distance) C4'-P energy: -39.937 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -52.209 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -65.943 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -942.629867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.629867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.029867 (E_RNA) where: Base-Base interactions energy: -539.551 where: short stacking energy: -209.278 Base-Backbone interact. energy: -1.773 local terms energy: -235.706704 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -49.350 flat angles C4'-P-C4' energy: -64.012 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -53.941 Dist. restrs. and SS energy: -165.600 (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: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -877.016911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.016911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.416911 (E_RNA) where: Base-Base interactions energy: -491.835 where: short stacking energy: -182.613 Base-Backbone interact. energy: -1.003 local terms energy: -218.579268 where: bonds (distance) C4'-P energy: -42.061 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -50.183 flat angles P-C4'-P energy: -36.041 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -845.476909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.476909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.876909 (E_RNA) where: Base-Base interactions energy: -463.650 where: short stacking energy: -174.092 Base-Backbone interact. energy: -1.704 local terms energy: -214.523281 where: bonds (distance) C4'-P energy: -47.600 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -50.919 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -45.850 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1134.575926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.575926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.175926 (E_RNA) where: Base-Base interactions energy: -652.389 where: short stacking energy: -262.431 Base-Backbone interact. energy: -2.232 local terms energy: -303.554165 where: bonds (distance) C4'-P energy: -60.611 bonds (distance) P-C4' energy: -58.484 flat angles C4'-P-C4' energy: -64.646 flat angles P-C4'-P energy: -39.575 tors. eta vs tors. theta energy: -80.239 Dist. restrs. and SS energy: -176.400 (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: 122 Temperature: 0.950000 Total energy: -1111.216628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.216628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.016628 (E_RNA) where: Base-Base interactions energy: -641.481 where: short stacking energy: -253.832 Base-Backbone interact. energy: -1.663 local terms energy: -289.872201 where: bonds (distance) C4'-P energy: -61.335 bonds (distance) P-C4' energy: -54.354 flat angles C4'-P-C4' energy: -52.562 flat angles P-C4'-P energy: -42.314 tors. eta vs tors. theta energy: -79.307 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1060.863095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.863095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.463095 (E_RNA) where: Base-Base interactions energy: -626.733 where: short stacking energy: -246.395 Base-Backbone interact. energy: 0.151 local terms energy: -257.881208 where: bonds (distance) C4'-P energy: -56.886 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -59.086 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -64.045 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1056.446125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.446125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.046125 (E_RNA) where: Base-Base interactions energy: -600.136 where: short stacking energy: -228.100 Base-Backbone interact. energy: -1.274 local terms energy: -278.636000 where: bonds (distance) C4'-P energy: -56.113 bonds (distance) P-C4' energy: -63.343 flat angles C4'-P-C4' energy: -58.216 flat angles P-C4'-P energy: -39.710 tors. eta vs tors. theta energy: -61.254 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1017.573946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.573946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.573946 (E_RNA) where: Base-Base interactions energy: -596.974 where: short stacking energy: -230.391 Base-Backbone interact. energy: -1.395 local terms energy: -239.204948 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -58.091 flat angles P-C4'-P energy: -35.251 tors. eta vs tors. theta energy: -59.816 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -997.892094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.892094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.892094 (E_RNA) where: Base-Base interactions energy: -567.260 where: short stacking energy: -223.583 Base-Backbone interact. energy: 0.582 local terms energy: -251.214630 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -57.753 flat angles P-C4'-P energy: -39.966 tors. eta vs tors. theta energy: -61.721 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -960.070123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.070123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.870123 (E_RNA) where: Base-Base interactions energy: -557.378 where: short stacking energy: -204.975 Base-Backbone interact. energy: -2.650 local terms energy: -221.842120 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -53.825 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -54.501 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -943.302675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.302675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.102675 (E_RNA) where: Base-Base interactions energy: -538.750 where: short stacking energy: -199.751 Base-Backbone interact. energy: -0.872 local terms energy: -234.480656 where: bonds (distance) C4'-P energy: -45.018 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -48.941 flat angles P-C4'-P energy: -38.588 tors. eta vs tors. theta energy: -54.635 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -870.493683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.493683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.293683 (E_RNA) where: Base-Base interactions energy: -490.282 where: short stacking energy: -195.081 Base-Backbone interact. energy: -1.595 local terms energy: -218.416811 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -47.001 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -53.877 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -837.952007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.952007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.952007 (E_RNA) where: Base-Base interactions energy: -457.450 where: short stacking energy: -169.828 Base-Backbone interact. energy: -1.502 local terms energy: -217.000299 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1126.021277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.021277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.021277 (E_RNA) where: Base-Base interactions energy: -668.297 where: short stacking energy: -268.635 Base-Backbone interact. energy: -0.884 local terms energy: -276.840565 where: bonds (distance) C4'-P energy: -54.883 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -59.374 flat angles P-C4'-P energy: -38.765 tors. eta vs tors. theta energy: -78.131 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1110.822414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.822414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.822414 (E_RNA) where: Base-Base interactions energy: -634.554 where: short stacking energy: -258.264 Base-Backbone interact. energy: -1.794 local terms energy: -294.474330 where: bonds (distance) C4'-P energy: -52.619 bonds (distance) P-C4' energy: -56.921 flat angles C4'-P-C4' energy: -61.388 flat angles P-C4'-P energy: -45.805 tors. eta vs tors. theta energy: -77.742 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1080.621319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.621319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.221319 (E_RNA) where: Base-Base interactions energy: -624.840 where: short stacking energy: -252.470 Base-Backbone interact. energy: -1.566 local terms energy: -277.815630 where: bonds (distance) C4'-P energy: -50.407 bonds (distance) P-C4' energy: -54.947 flat angles C4'-P-C4' energy: -57.167 flat angles P-C4'-P energy: -42.242 tors. eta vs tors. theta energy: -73.053 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1035.603238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.603238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.603238 (E_RNA) where: Base-Base interactions energy: -612.967 where: short stacking energy: -254.379 Base-Backbone interact. energy: -0.603 local terms energy: -242.033758 where: bonds (distance) C4'-P energy: -48.846 bonds (distance) P-C4' energy: -57.011 flat angles C4'-P-C4' energy: -47.436 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -61.884 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1018.658321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.658321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.258321 (E_RNA) where: Base-Base interactions energy: -594.395 where: short stacking energy: -234.255 Base-Backbone interact. energy: -2.484 local terms energy: -245.379426 where: bonds (distance) C4'-P energy: -48.880 bonds (distance) P-C4' energy: -63.885 flat angles C4'-P-C4' energy: -56.531 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1022.700791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.700791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.500791 (E_RNA) where: Base-Base interactions energy: -577.165 where: short stacking energy: -242.076 Base-Backbone interact. energy: -0.441 local terms energy: -266.895356 where: bonds (distance) C4'-P energy: -50.852 bonds (distance) P-C4' energy: -53.034 flat angles C4'-P-C4' energy: -53.428 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -74.455 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -969.077680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.077680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.477680 (E_RNA) where: Base-Base interactions energy: -559.319 where: short stacking energy: -212.079 Base-Backbone interact. energy: -2.092 local terms energy: -233.067345 where: bonds (distance) C4'-P energy: -54.425 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -46.017 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -57.446 Dist. restrs. and SS energy: -174.600 (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: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -936.071355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.071355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.071355 (E_RNA) where: Base-Base interactions energy: -539.680 where: short stacking energy: -215.992 Base-Backbone interact. energy: 0.812 local terms energy: -217.203453 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -46.896 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -874.287909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.287909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.487909 (E_RNA) where: Base-Base interactions energy: -504.062 where: short stacking energy: -193.350 Base-Backbone interact. energy: 0.030 local terms energy: -206.455644 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -51.302 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -798.121106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.121106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.721106 (E_RNA) where: Base-Base interactions energy: -460.648 where: short stacking energy: -186.084 Base-Backbone interact. energy: 2.720 local terms energy: -181.792470 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -39.477 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1122.557537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.557537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.957537 (E_RNA) where: Base-Base interactions energy: -663.337 where: short stacking energy: -274.084 Base-Backbone interact. energy: -0.869 local terms energy: -283.751275 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -55.211 flat angles C4'-P-C4' energy: -61.627 flat angles P-C4'-P energy: -40.147 tors. eta vs tors. theta energy: -82.851 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1130.504048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.504048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.304048 (E_RNA) where: Base-Base interactions energy: -680.295 where: short stacking energy: -265.235 Base-Backbone interact. energy: -0.940 local terms energy: -271.069017 where: bonds (distance) C4'-P energy: -44.741 bonds (distance) P-C4' energy: -56.861 flat angles C4'-P-C4' energy: -55.501 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -79.231 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1075.886998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.886998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.886998 (E_RNA) where: Base-Base interactions energy: -615.991 where: short stacking energy: -254.719 Base-Backbone interact. energy: -0.173 local terms energy: -279.722546 where: bonds (distance) C4'-P energy: -56.257 bonds (distance) P-C4' energy: -55.963 flat angles C4'-P-C4' energy: -56.752 flat angles P-C4'-P energy: -40.421 tors. eta vs tors. theta energy: -70.330 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1049.069543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.069543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.669543 (E_RNA) where: Base-Base interactions energy: -606.310 where: short stacking energy: -250.189 Base-Backbone interact. energy: -1.467 local terms energy: -264.892838 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -52.329 flat angles C4'-P-C4' energy: -57.724 flat angles P-C4'-P energy: -45.511 tors. eta vs tors. theta energy: -64.309 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1034.683912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.683912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.683912 (E_RNA) where: Base-Base interactions energy: -610.433 where: short stacking energy: -247.379 Base-Backbone interact. energy: 2.098 local terms energy: -246.348319 where: bonds (distance) C4'-P energy: -45.622 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -51.911 flat angles P-C4'-P energy: -37.502 tors. eta vs tors. theta energy: -69.765 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -976.890853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.890853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.490853 (E_RNA) where: Base-Base interactions energy: -574.208 where: short stacking energy: -231.035 Base-Backbone interact. energy: 1.433 local terms energy: -227.716604 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -52.616 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -62.183 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -964.358457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.358457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.758457 (E_RNA) where: Base-Base interactions energy: -554.225 where: short stacking energy: -222.351 Base-Backbone interact. energy: 0.469 local terms energy: -236.002546 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -57.289 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -58.942 Dist. restrs. and SS energy: -174.600 (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: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -913.897784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.897784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.897784 (E_RNA) where: Base-Base interactions energy: -502.717 where: short stacking energy: -201.920 Base-Backbone interact. energy: -0.642 local terms energy: -239.538260 where: bonds (distance) C4'-P energy: -49.218 bonds (distance) P-C4' energy: -50.499 flat angles C4'-P-C4' energy: -57.522 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -849.421657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.421657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.821657 (E_RNA) where: Base-Base interactions energy: -473.673 where: short stacking energy: -175.595 Base-Backbone interact. energy: -0.535 local terms energy: -209.613109 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -42.392 flat angles C4'-P-C4' energy: -46.950 flat angles P-C4'-P energy: -30.959 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -814.198044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.198044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.598044 (E_RNA) where: Base-Base interactions energy: -446.858 where: short stacking energy: -166.917 Base-Backbone interact. energy: -0.827 local terms energy: -200.913887 where: bonds (distance) C4'-P energy: -35.599 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -51.768 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -45.486 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1126.156043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.156043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.356043 (E_RNA) where: Base-Base interactions energy: -645.503 where: short stacking energy: -279.553 Base-Backbone interact. energy: -0.104 local terms energy: -307.748139 where: bonds (distance) C4'-P energy: -60.363 bonds (distance) P-C4' energy: -56.398 flat angles C4'-P-C4' energy: -61.044 flat angles P-C4'-P energy: -46.098 tors. eta vs tors. theta energy: -83.846 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1111.147263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.147263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.947263 (E_RNA) where: Base-Base interactions energy: -651.415 where: short stacking energy: -262.929 Base-Backbone interact. energy: -0.838 local terms energy: -280.694080 where: bonds (distance) C4'-P energy: -54.597 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -64.555 flat angles P-C4'-P energy: -40.870 tors. eta vs tors. theta energy: -72.849 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1077.990768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.990768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.990768 (E_RNA) where: Base-Base interactions energy: -621.924 where: short stacking energy: -248.636 Base-Backbone interact. energy: 2.523 local terms energy: -278.589955 where: bonds (distance) C4'-P energy: -52.263 bonds (distance) P-C4' energy: -51.454 flat angles C4'-P-C4' energy: -55.997 flat angles P-C4'-P energy: -45.397 tors. eta vs tors. theta energy: -73.480 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1091.271395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.271395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.071395 (E_RNA) where: Base-Base interactions energy: -635.929 where: short stacking energy: -258.869 Base-Backbone interact. energy: -2.480 local terms energy: -274.661990 where: bonds (distance) C4'-P energy: -51.913 bonds (distance) P-C4' energy: -54.537 flat angles C4'-P-C4' energy: -62.782 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -70.446 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1030.774511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.774511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.574511 (E_RNA) where: Base-Base interactions energy: -591.157 where: short stacking energy: -230.562 Base-Backbone interact. energy: -0.585 local terms energy: -260.832457 where: bonds (distance) C4'-P energy: -52.658 bonds (distance) P-C4' energy: -49.948 flat angles C4'-P-C4' energy: -57.476 flat angles P-C4'-P energy: -39.826 tors. eta vs tors. theta energy: -60.924 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -987.271798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.271798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.071798 (E_RNA) where: Base-Base interactions energy: -572.905 where: short stacking energy: -221.446 Base-Backbone interact. energy: -1.552 local terms energy: -234.615116 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -47.225 flat angles C4'-P-C4' energy: -58.510 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -55.622 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -997.685964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.685964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.885964 (E_RNA) where: Base-Base interactions energy: -573.962 where: short stacking energy: -219.128 Base-Backbone interact. energy: -2.582 local terms energy: -248.341994 where: bonds (distance) C4'-P energy: -57.389 bonds (distance) P-C4' energy: -46.023 flat angles C4'-P-C4' energy: -55.719 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -69.339 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -883.659889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.659889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.459889 (E_RNA) where: Base-Base interactions energy: -514.038 where: short stacking energy: -194.724 Base-Backbone interact. energy: -1.373 local terms energy: -199.048766 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -34.972 flat angles C4'-P-C4' energy: -48.366 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -902.948579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.948579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.548579 (E_RNA) where: Base-Base interactions energy: -513.946 where: short stacking energy: -200.207 Base-Backbone interact. energy: 6.818 local terms energy: -219.421131 where: bonds (distance) C4'-P energy: -53.445 bonds (distance) P-C4' energy: -48.353 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -43.116 Dist. restrs. and SS energy: -176.400 (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: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -849.980130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.980130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.180130 (E_RNA) where: Base-Base interactions energy: -486.866 where: short stacking energy: -174.051 Base-Backbone interact. energy: -0.573 local terms energy: -198.741819 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -38.277 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1139.839202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.839202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.839202 (E_RNA) where: Base-Base interactions energy: -662.141 where: short stacking energy: -273.162 Base-Backbone interact. energy: -0.392 local terms energy: -297.305987 where: bonds (distance) C4'-P energy: -53.630 bonds (distance) P-C4' energy: -59.095 flat angles C4'-P-C4' energy: -55.784 flat angles P-C4'-P energy: -44.787 tors. eta vs tors. theta energy: -84.010 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1108.552698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.552698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.552698 (E_RNA) where: Base-Base interactions energy: -642.074 where: short stacking energy: -257.447 Base-Backbone interact. energy: 0.358 local terms energy: -286.836229 where: bonds (distance) C4'-P energy: -55.025 bonds (distance) P-C4' energy: -52.839 flat angles C4'-P-C4' energy: -59.387 flat angles P-C4'-P energy: -43.765 tors. eta vs tors. theta energy: -75.820 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1089.150984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.150984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.350984 (E_RNA) where: Base-Base interactions energy: -626.060 where: short stacking energy: -251.848 Base-Backbone interact. energy: -0.463 local terms energy: -289.828333 where: bonds (distance) C4'-P energy: -56.196 bonds (distance) P-C4' energy: -59.018 flat angles C4'-P-C4' energy: -61.625 flat angles P-C4'-P energy: -37.832 tors. eta vs tors. theta energy: -75.157 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1095.835463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.835463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.635463 (E_RNA) where: Base-Base interactions energy: -640.180 where: short stacking energy: -269.576 Base-Backbone interact. energy: 0.644 local terms energy: -278.099291 where: bonds (distance) C4'-P energy: -56.952 bonds (distance) P-C4' energy: -51.649 flat angles C4'-P-C4' energy: -53.572 flat angles P-C4'-P energy: -37.082 tors. eta vs tors. theta energy: -78.844 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -993.795069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.795069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.395069 (E_RNA) where: Base-Base interactions energy: -583.536 where: short stacking energy: -232.054 Base-Backbone interact. energy: -0.809 local terms energy: -233.049624 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -42.324 flat angles C4'-P-C4' energy: -53.603 flat angles P-C4'-P energy: -36.027 tors. eta vs tors. theta energy: -56.174 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1019.210438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.210438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.010438 (E_RNA) where: Base-Base interactions energy: -587.353 where: short stacking energy: -239.939 Base-Backbone interact. energy: 3.415 local terms energy: -257.072662 where: bonds (distance) C4'-P energy: -47.664 bonds (distance) P-C4' energy: -50.900 flat angles C4'-P-C4' energy: -59.617 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -65.489 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -988.503372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.503372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.303372 (E_RNA) where: Base-Base interactions energy: -569.007 where: short stacking energy: -214.841 Base-Backbone interact. energy: 0.565 local terms energy: -241.861352 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -53.026 flat angles C4'-P-C4' energy: -47.964 flat angles P-C4'-P energy: -36.944 tors. eta vs tors. theta energy: -56.787 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -923.338547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.338547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.338547 (E_RNA) where: Base-Base interactions energy: -528.973 where: short stacking energy: -212.126 Base-Backbone interact. energy: -3.346 local terms energy: -220.019508 where: bonds (distance) C4'-P energy: -41.133 bonds (distance) P-C4' energy: -41.390 flat angles C4'-P-C4' energy: -47.897 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -53.398 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -918.176076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.176076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.576076 (E_RNA) where: Base-Base interactions energy: -514.015 where: short stacking energy: -186.219 Base-Backbone interact. energy: -0.730 local terms energy: -228.830807 where: bonds (distance) C4'-P energy: -48.833 bonds (distance) P-C4' energy: -45.872 flat angles C4'-P-C4' energy: -55.748 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: -174.600 (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: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -851.868181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.868181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.468181 (E_RNA) where: Base-Base interactions energy: -467.557 where: short stacking energy: -192.143 Base-Backbone interact. energy: -0.527 local terms energy: -225.383859 where: bonds (distance) C4'-P energy: -42.044 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -46.782 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -53.947 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1138.996754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.996754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.796754 (E_RNA) where: Base-Base interactions energy: -671.307 where: short stacking energy: -282.474 Base-Backbone interact. energy: -0.124 local terms energy: -289.365922 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -52.196 flat angles C4'-P-C4' energy: -61.107 flat angles P-C4'-P energy: -40.808 tors. eta vs tors. theta energy: -91.540 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1083.173125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.173125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.773125 (E_RNA) where: Base-Base interactions energy: -648.385 where: short stacking energy: -247.958 Base-Backbone interact. energy: -0.960 local terms energy: -257.427976 where: bonds (distance) C4'-P energy: -53.093 bonds (distance) P-C4' energy: -43.657 flat angles C4'-P-C4' energy: -53.359 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -75.222 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1099.032419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.032419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.632419 (E_RNA) where: Base-Base interactions energy: -645.952 where: short stacking energy: -258.371 Base-Backbone interact. energy: 1.523 local terms energy: -278.203949 where: bonds (distance) C4'-P energy: -46.690 bonds (distance) P-C4' energy: -49.799 flat angles C4'-P-C4' energy: -58.801 flat angles P-C4'-P energy: -44.633 tors. eta vs tors. theta energy: -78.282 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1092.506999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.506999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.106999 (E_RNA) where: Base-Base interactions energy: -644.046 where: short stacking energy: -260.130 Base-Backbone interact. energy: -0.859 local terms energy: -271.201952 where: bonds (distance) C4'-P energy: -57.670 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -56.699 flat angles P-C4'-P energy: -38.482 tors. eta vs tors. theta energy: -80.934 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1000.208245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.208245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.808245 (E_RNA) where: Base-Base interactions energy: -582.807 where: short stacking energy: -208.170 Base-Backbone interact. energy: -2.587 local terms energy: -238.413933 where: bonds (distance) C4'-P energy: -47.573 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -60.899 flat angles P-C4'-P energy: -40.326 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -983.243406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.243406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.643406 (E_RNA) where: Base-Base interactions energy: -568.765 where: short stacking energy: -236.280 Base-Backbone interact. energy: -0.323 local terms energy: -239.555959 where: bonds (distance) C4'-P energy: -46.185 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -51.198 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -66.770 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -971.828167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.828167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.228167 (E_RNA) where: Base-Base interactions energy: -565.055 where: short stacking energy: -219.864 Base-Backbone interact. energy: -0.529 local terms energy: -231.644071 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -54.535 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -58.914 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -921.239670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.239670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.039670 (E_RNA) where: Base-Base interactions energy: -521.444 where: short stacking energy: -212.698 Base-Backbone interact. energy: 0.196 local terms energy: -230.792333 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -48.268 flat angles C4'-P-C4' energy: -54.217 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -51.916 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -919.798027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.798027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.398027 (E_RNA) where: Base-Base interactions energy: -515.090 where: short stacking energy: -192.966 Base-Backbone interact. energy: 1.053 local terms energy: -238.361753 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -55.034 flat angles C4'-P-C4' energy: -52.965 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -57.732 Dist. restrs. and SS energy: -167.400 (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: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -891.193638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.193638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.793638 (E_RNA) where: Base-Base interactions energy: -507.235 where: short stacking energy: -202.306 Base-Backbone interact. energy: 0.571 local terms energy: -217.129232 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -52.482 flat angles C4'-P-C4' energy: -44.988 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1132.498820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.498820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.298820 (E_RNA) where: Base-Base interactions energy: -664.608 where: short stacking energy: -288.604 Base-Backbone interact. energy: -0.590 local terms energy: -289.100836 where: bonds (distance) C4'-P energy: -58.355 bonds (distance) P-C4' energy: -55.165 flat angles C4'-P-C4' energy: -53.007 flat angles P-C4'-P energy: -38.547 tors. eta vs tors. theta energy: -84.026 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1102.028606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.028606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.828606 (E_RNA) where: Base-Base interactions energy: -641.555 where: short stacking energy: -258.311 Base-Backbone interact. energy: 0.186 local terms energy: -282.459557 where: bonds (distance) C4'-P energy: -56.359 bonds (distance) P-C4' energy: -58.197 flat angles C4'-P-C4' energy: -53.993 flat angles P-C4'-P energy: -43.616 tors. eta vs tors. theta energy: -70.295 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1097.280732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.280732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.080732 (E_RNA) where: Base-Base interactions energy: -631.233 where: short stacking energy: -265.663 Base-Backbone interact. energy: 0.113 local terms energy: -287.961138 where: bonds (distance) C4'-P energy: -48.938 bonds (distance) P-C4' energy: -52.919 flat angles C4'-P-C4' energy: -64.887 flat angles P-C4'-P energy: -42.185 tors. eta vs tors. theta energy: -79.033 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1113.594479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.594479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.594479 (E_RNA) where: Base-Base interactions energy: -647.989 where: short stacking energy: -255.438 Base-Backbone interact. energy: 0.243 local terms energy: -285.848261 where: bonds (distance) C4'-P energy: -55.372 bonds (distance) P-C4' energy: -47.080 flat angles C4'-P-C4' energy: -66.349 flat angles P-C4'-P energy: -41.791 tors. eta vs tors. theta energy: -75.256 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1011.287564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.287564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.087564 (E_RNA) where: Base-Base interactions energy: -572.080 where: short stacking energy: -219.794 Base-Backbone interact. energy: 0.158 local terms energy: -261.165403 where: bonds (distance) C4'-P energy: -54.210 bonds (distance) P-C4' energy: -58.827 flat angles C4'-P-C4' energy: -51.321 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -68.809 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -964.001758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.001758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.401758 (E_RNA) where: Base-Base interactions energy: -558.786 where: short stacking energy: -205.853 Base-Backbone interact. energy: 0.232 local terms energy: -230.847811 where: bonds (distance) C4'-P energy: -46.509 bonds (distance) P-C4' energy: -47.039 flat angles C4'-P-C4' energy: -46.261 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -57.632 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -967.568768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.568768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.568768 (E_RNA) where: Base-Base interactions energy: -555.549 where: short stacking energy: -204.646 Base-Backbone interact. energy: 2.977 local terms energy: -234.996747 where: bonds (distance) C4'-P energy: -44.488 bonds (distance) P-C4' energy: -48.900 flat angles C4'-P-C4' energy: -51.666 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -59.747 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -903.086567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.086567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.886567 (E_RNA) where: Base-Base interactions energy: -500.996 where: short stacking energy: -182.495 Base-Backbone interact. energy: 0.187 local terms energy: -233.077506 where: bonds (distance) C4'-P energy: -53.580 bonds (distance) P-C4' energy: -49.985 flat angles C4'-P-C4' energy: -53.724 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -900.633461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.633461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.633461 (E_RNA) where: Base-Base interactions energy: -505.713 where: short stacking energy: -193.552 Base-Backbone interact. energy: -0.486 local terms energy: -223.434406 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -48.150 flat angles C4'-P-C4' energy: -51.975 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -45.168 Dist. restrs. and SS energy: -171.000 (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: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -877.818569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.818569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.618569 (E_RNA) where: Base-Base interactions energy: -481.940 where: short stacking energy: -186.826 Base-Backbone interact. energy: 1.505 local terms energy: -219.183709 where: bonds (distance) C4'-P energy: -55.690 bonds (distance) P-C4' energy: -49.909 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -42.733 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1131.672255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.672255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.672255 (E_RNA) where: Base-Base interactions energy: -681.475 where: short stacking energy: -289.195 Base-Backbone interact. energy: 0.162 local terms energy: -270.359275 where: bonds (distance) C4'-P energy: -48.794 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -57.998 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -81.812 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1116.047703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.047703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.647703 (E_RNA) where: Base-Base interactions energy: -652.603 where: short stacking energy: -269.154 Base-Backbone interact. energy: -0.065 local terms energy: -286.980234 where: bonds (distance) C4'-P energy: -50.239 bonds (distance) P-C4' energy: -60.079 flat angles C4'-P-C4' energy: -66.324 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -77.937 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1077.990635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.990635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.590635 (E_RNA) where: Base-Base interactions energy: -626.901 where: short stacking energy: -250.863 Base-Backbone interact. energy: -0.511 local terms energy: -274.179019 where: bonds (distance) C4'-P energy: -49.114 bonds (distance) P-C4' energy: -56.247 flat angles C4'-P-C4' energy: -61.458 flat angles P-C4'-P energy: -40.389 tors. eta vs tors. theta energy: -66.970 Dist. restrs. and SS energy: -176.400 (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: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1042.642562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.642562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.242562 (E_RNA) where: Base-Base interactions energy: -622.365 where: short stacking energy: -243.314 Base-Backbone interact. energy: -0.577 local terms energy: -243.300733 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -49.640 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -74.267 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1002.395281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.395281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.395281 (E_RNA) where: Base-Base interactions energy: -580.315 where: short stacking energy: -240.277 Base-Backbone interact. energy: 0.500 local terms energy: -251.580007 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -54.316 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -67.177 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -970.384022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.384022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.784022 (E_RNA) where: Base-Base interactions energy: -556.754 where: short stacking energy: -200.657 Base-Backbone interact. energy: -0.893 local terms energy: -238.137736 where: bonds (distance) C4'-P energy: -54.348 bonds (distance) P-C4' energy: -48.175 flat angles C4'-P-C4' energy: -59.321 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -966.960538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.960538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.560538 (E_RNA) where: Base-Base interactions energy: -559.799 where: short stacking energy: -231.361 Base-Backbone interact. energy: -2.100 local terms energy: -228.661189 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -47.810 flat angles C4'-P-C4' energy: -53.820 flat angles P-C4'-P energy: -35.882 tors. eta vs tors. theta energy: -65.239 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -907.822308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.822308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.422308 (E_RNA) where: Base-Base interactions energy: -510.406 where: short stacking energy: -204.854 Base-Backbone interact. energy: -0.660 local terms energy: -229.356229 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -49.817 flat angles C4'-P-C4' energy: -44.077 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -55.438 Dist. restrs. and SS energy: -167.400 (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: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -911.582359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.582359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.382359 (E_RNA) where: Base-Base interactions energy: -512.735 where: short stacking energy: -207.024 Base-Backbone interact. energy: 7.763 local terms energy: -237.410605 where: bonds (distance) C4'-P energy: -53.519 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -36.847 tors. eta vs tors. theta energy: -57.566 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -874.629382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.629382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.029382 (E_RNA) where: Base-Base interactions energy: -498.850 where: short stacking energy: -188.355 Base-Backbone interact. energy: -1.454 local terms energy: -199.725190 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -49.364 flat angles P-C4'-P energy: -32.149 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1139.860943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.860943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.660943 (E_RNA) where: Base-Base interactions energy: -670.943 where: short stacking energy: -264.553 Base-Backbone interact. energy: -0.682 local terms energy: -290.035487 where: bonds (distance) C4'-P energy: -61.826 bonds (distance) P-C4' energy: -57.476 flat angles C4'-P-C4' energy: -56.093 flat angles P-C4'-P energy: -35.404 tors. eta vs tors. theta energy: -79.236 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1121.702480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.702480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.702480 (E_RNA) where: Base-Base interactions energy: -650.916 where: short stacking energy: -265.607 Base-Backbone interact. energy: -0.136 local terms energy: -290.650639 where: bonds (distance) C4'-P energy: -52.610 bonds (distance) P-C4' energy: -54.792 flat angles C4'-P-C4' energy: -59.794 flat angles P-C4'-P energy: -39.167 tors. eta vs tors. theta energy: -84.288 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1094.637762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.637762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.037762 (E_RNA) where: Base-Base interactions energy: -649.504 where: short stacking energy: -279.269 Base-Backbone interact. energy: 2.543 local terms energy: -273.076833 where: bonds (distance) C4'-P energy: -48.398 bonds (distance) P-C4' energy: -58.951 flat angles C4'-P-C4' energy: -57.029 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -75.077 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1046.026236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.026236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.426236 (E_RNA) where: Base-Base interactions energy: -603.941 where: short stacking energy: -250.882 Base-Backbone interact. energy: -0.679 local terms energy: -266.806241 where: bonds (distance) C4'-P energy: -56.201 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -62.931 flat angles P-C4'-P energy: -39.270 tors. eta vs tors. theta energy: -66.112 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1020.439512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.439512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.439512 (E_RNA) where: Base-Base interactions energy: -578.111 where: short stacking energy: -233.183 Base-Backbone interact. energy: -0.637 local terms energy: -261.692178 where: bonds (distance) C4'-P energy: -46.911 bonds (distance) P-C4' energy: -49.541 flat angles C4'-P-C4' energy: -59.175 flat angles P-C4'-P energy: -37.137 tors. eta vs tors. theta energy: -68.927 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -988.558387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.558387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.958387 (E_RNA) where: Base-Base interactions energy: -561.237 where: short stacking energy: -212.913 Base-Backbone interact. energy: 4.340 local terms energy: -257.061177 where: bonds (distance) C4'-P energy: -56.394 bonds (distance) P-C4' energy: -50.119 flat angles C4'-P-C4' energy: -57.643 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -57.125 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -987.718789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.718789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.318789 (E_RNA) where: Base-Base interactions energy: -584.391 where: short stacking energy: -243.766 Base-Backbone interact. energy: -0.820 local terms energy: -226.107353 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -66.840 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -894.954828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.954828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.954828 (E_RNA) where: Base-Base interactions energy: -504.610 where: short stacking energy: -192.686 Base-Backbone interact. energy: -0.492 local terms energy: -218.853095 where: bonds (distance) C4'-P energy: -47.410 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -917.126267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.126267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.926267 (E_RNA) where: Base-Base interactions energy: -514.878 where: short stacking energy: -200.242 Base-Backbone interact. energy: 0.706 local terms energy: -224.754811 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -52.730 flat angles C4'-P-C4' energy: -53.731 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -875.365152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.365152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.765152 (E_RNA) where: Base-Base interactions energy: -497.316 where: short stacking energy: -193.567 Base-Backbone interact. energy: -1.487 local terms energy: -210.962321 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -40.349 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -53.509 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1141.756805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.756805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.356805 (E_RNA) where: Base-Base interactions energy: -683.300 where: short stacking energy: -278.766 Base-Backbone interact. energy: -0.753 local terms energy: -281.303956 where: bonds (distance) C4'-P energy: -48.845 bonds (distance) P-C4' energy: -62.048 flat angles C4'-P-C4' energy: -61.412 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -82.093 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1130.646979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.646979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.646979 (E_RNA) where: Base-Base interactions energy: -662.930 where: short stacking energy: -265.408 Base-Backbone interact. energy: 0.038 local terms energy: -287.754988 where: bonds (distance) C4'-P energy: -51.282 bonds (distance) P-C4' energy: -56.627 flat angles C4'-P-C4' energy: -61.760 flat angles P-C4'-P energy: -38.448 tors. eta vs tors. theta energy: -79.638 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1082.626392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.626392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.226392 (E_RNA) where: Base-Base interactions energy: -628.970 where: short stacking energy: -261.259 Base-Backbone interact. energy: 1.724 local terms energy: -278.980190 where: bonds (distance) C4'-P energy: -54.494 bonds (distance) P-C4' energy: -59.271 flat angles C4'-P-C4' energy: -53.923 flat angles P-C4'-P energy: -38.565 tors. eta vs tors. theta energy: -72.728 Dist. restrs. and SS energy: -176.400 (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: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1043.051407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.051407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.651407 (E_RNA) where: Base-Base interactions energy: -595.636 where: short stacking energy: -232.300 Base-Backbone interact. energy: -0.708 local terms energy: -270.307934 where: bonds (distance) C4'-P energy: -57.643 bonds (distance) P-C4' energy: -52.997 flat angles C4'-P-C4' energy: -54.955 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -69.239 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1024.012683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.012683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.012683 (E_RNA) where: Base-Base interactions energy: -587.425 where: short stacking energy: -229.344 Base-Backbone interact. energy: -0.340 local terms energy: -256.247076 where: bonds (distance) C4'-P energy: -54.000 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -54.737 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -74.025 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -995.879475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.879475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.279475 (E_RNA) where: Base-Base interactions energy: -566.069 where: short stacking energy: -214.558 Base-Backbone interact. energy: -1.557 local terms energy: -253.653871 where: bonds (distance) C4'-P energy: -47.920 bonds (distance) P-C4' energy: -47.388 flat angles C4'-P-C4' energy: -60.801 flat angles P-C4'-P energy: -39.647 tors. eta vs tors. theta energy: -57.898 Dist. restrs. and SS energy: -174.600 (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: 131 Temperature: 1.200000 Total energy: -970.796246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.796246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.796246 (E_RNA) where: Base-Base interactions energy: -568.597 where: short stacking energy: -222.650 Base-Backbone interact. energy: -1.128 local terms energy: -230.070948 where: bonds (distance) C4'-P energy: -41.801 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -53.569 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -59.444 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -946.521944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.521944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.521944 (E_RNA) where: Base-Base interactions energy: -532.937 where: short stacking energy: -206.462 Base-Backbone interact. energy: -0.984 local terms energy: -232.600881 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -59.897 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -903.507697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.507697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.507697 (E_RNA) where: Base-Base interactions energy: -516.838 where: short stacking energy: -199.222 Base-Backbone interact. energy: -0.030 local terms energy: -215.640242 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -50.933 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -56.510 Dist. restrs. and SS energy: -171.000 (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: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -900.022922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.022922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.222922 (E_RNA) where: Base-Base interactions energy: -503.333 where: short stacking energy: -192.436 Base-Backbone interact. energy: -0.896 local terms energy: -231.993819 where: bonds (distance) C4'-P energy: -51.721 bonds (distance) P-C4' energy: -48.074 flat angles C4'-P-C4' energy: -58.507 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1149.540086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.540086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.340086 (E_RNA) where: Base-Base interactions energy: -669.410 where: short stacking energy: -285.734 Base-Backbone interact. energy: -0.343 local terms energy: -301.587828 where: bonds (distance) C4'-P energy: -58.182 bonds (distance) P-C4' energy: -53.474 flat angles C4'-P-C4' energy: -57.336 flat angles P-C4'-P energy: -45.515 tors. eta vs tors. theta energy: -87.081 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1113.553440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.553440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.153440 (E_RNA) where: Base-Base interactions energy: -658.788 where: short stacking energy: -273.687 Base-Backbone interact. energy: -0.910 local terms energy: -277.456144 where: bonds (distance) C4'-P energy: -54.331 bonds (distance) P-C4' energy: -56.240 flat angles C4'-P-C4' energy: -59.944 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -75.347 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1068.679043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.679043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.679043 (E_RNA) where: Base-Base interactions energy: -632.457 where: short stacking energy: -248.605 Base-Backbone interact. energy: -1.356 local terms energy: -254.866632 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -48.962 flat angles C4'-P-C4' energy: -51.531 flat angles P-C4'-P energy: -38.150 tors. eta vs tors. theta energy: -72.991 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1023.658525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.658525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.258525 (E_RNA) where: Base-Base interactions energy: -591.300 where: short stacking energy: -216.488 Base-Backbone interact. energy: -0.817 local terms energy: -255.141374 where: bonds (distance) C4'-P energy: -46.495 bonds (distance) P-C4' energy: -52.964 flat angles C4'-P-C4' energy: -59.426 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -65.906 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1021.436754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.436754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.236754 (E_RNA) where: Base-Base interactions energy: -590.197 where: short stacking energy: -242.688 Base-Backbone interact. energy: -0.829 local terms energy: -252.210732 where: bonds (distance) C4'-P energy: -43.533 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -56.397 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -70.815 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -995.440336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.440336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.240336 (E_RNA) where: Base-Base interactions energy: -580.112 where: short stacking energy: -231.609 Base-Backbone interact. energy: -0.997 local terms energy: -236.131366 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -53.445 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -67.658 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -928.167197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.167197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.567197 (E_RNA) where: Base-Base interactions energy: -503.843 where: short stacking energy: -201.179 Base-Backbone interact. energy: -0.488 local terms energy: -249.237087 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -54.663 flat angles C4'-P-C4' energy: -57.166 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -62.635 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -946.536324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.536324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.736324 (E_RNA) where: Base-Base interactions energy: -548.879 where: short stacking energy: -206.503 Base-Backbone interact. energy: -0.501 local terms energy: -224.355998 where: bonds (distance) C4'-P energy: -37.401 bonds (distance) P-C4' energy: -53.720 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -55.373 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -916.004541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.004541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.804541 (E_RNA) where: Base-Base interactions energy: -530.352 where: short stacking energy: -209.361 Base-Backbone interact. energy: -0.716 local terms energy: -215.737061 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -53.613 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -62.314 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -860.153159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.153159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.753159 (E_RNA) where: Base-Base interactions energy: -505.921 where: short stacking energy: -195.978 Base-Backbone interact. energy: -0.280 local terms energy: -177.552259 where: bonds (distance) C4'-P energy: -35.266 bonds (distance) P-C4' energy: -37.002 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1147.741147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.741147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.341147 (E_RNA) where: Base-Base interactions energy: -684.903 where: short stacking energy: -280.553 Base-Backbone interact. energy: -0.689 local terms energy: -285.748844 where: bonds (distance) C4'-P energy: -54.327 bonds (distance) P-C4' energy: -53.109 flat angles C4'-P-C4' energy: -60.066 flat angles P-C4'-P energy: -36.646 tors. eta vs tors. theta energy: -81.601 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1110.878416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.878416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.478416 (E_RNA) where: Base-Base interactions energy: -652.959 where: short stacking energy: -257.731 Base-Backbone interact. energy: -0.263 local terms energy: -281.256823 where: bonds (distance) C4'-P energy: -55.632 bonds (distance) P-C4' energy: -50.145 flat angles C4'-P-C4' energy: -60.954 flat angles P-C4'-P energy: -41.354 tors. eta vs tors. theta energy: -73.172 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1080.945277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.945277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.345277 (E_RNA) where: Base-Base interactions energy: -619.138 where: short stacking energy: -256.947 Base-Backbone interact. energy: -0.429 local terms energy: -286.778080 where: bonds (distance) C4'-P energy: -59.456 bonds (distance) P-C4' energy: -53.073 flat angles C4'-P-C4' energy: -62.616 flat angles P-C4'-P energy: -39.784 tors. eta vs tors. theta energy: -71.848 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1057.107192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.107192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.907192 (E_RNA) where: Base-Base interactions energy: -600.397 where: short stacking energy: -244.220 Base-Backbone interact. energy: 1.554 local terms energy: -280.064398 where: bonds (distance) C4'-P energy: -54.562 bonds (distance) P-C4' energy: -50.446 flat angles C4'-P-C4' energy: -59.406 flat angles P-C4'-P energy: -45.414 tors. eta vs tors. theta energy: -70.236 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1041.524160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.524160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.324160 (E_RNA) where: Base-Base interactions energy: -593.182 where: short stacking energy: -254.029 Base-Backbone interact. energy: -0.458 local terms energy: -269.684109 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -54.524 flat angles C4'-P-C4' energy: -62.636 flat angles P-C4'-P energy: -35.282 tors. eta vs tors. theta energy: -69.450 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1009.844811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.844811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.444811 (E_RNA) where: Base-Base interactions energy: -569.826 where: short stacking energy: -237.039 Base-Backbone interact. energy: -1.392 local terms energy: -262.226904 where: bonds (distance) C4'-P energy: -44.704 bonds (distance) P-C4' energy: -52.301 flat angles C4'-P-C4' energy: -53.280 flat angles P-C4'-P energy: -40.766 tors. eta vs tors. theta energy: -71.176 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -933.250201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.250201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.850201 (E_RNA) where: Base-Base interactions energy: -526.494 where: short stacking energy: -205.545 Base-Backbone interact. energy: -1.275 local terms energy: -229.081241 where: bonds (distance) C4'-P energy: -46.145 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -55.434 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -55.800 Dist. restrs. and SS energy: -176.400 (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: 133 Temperature: 1.250000 Total energy: -959.539917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.539917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.539917 (E_RNA) where: Base-Base interactions energy: -540.636 where: short stacking energy: -215.711 Base-Backbone interact. energy: -1.080 local terms energy: -237.824108 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -57.435 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -58.521 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -865.545304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.545304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.745304 (E_RNA) where: Base-Base interactions energy: -483.690 where: short stacking energy: -186.564 Base-Backbone interact. energy: 0.216 local terms energy: -218.271316 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -56.919 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -52.462 Dist. restrs. and SS energy: -163.800 (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: 133 Temperature: 1.350000 Total energy: -875.881394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.881394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.881394 (E_RNA) where: Base-Base interactions energy: -501.419 where: short stacking energy: -189.971 Base-Backbone interact. energy: -1.128 local terms energy: -211.334530 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -50.038 flat angles P-C4'-P energy: -36.214 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1141.020281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.020281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.020281 (E_RNA) where: Base-Base interactions energy: -666.373 where: short stacking energy: -281.681 Base-Backbone interact. energy: -0.889 local terms energy: -293.758268 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -59.360 flat angles C4'-P-C4' energy: -67.996 flat angles P-C4'-P energy: -42.638 tors. eta vs tors. theta energy: -81.697 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1111.552418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.552418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.352418 (E_RNA) where: Base-Base interactions energy: -653.712 where: short stacking energy: -258.213 Base-Backbone interact. energy: -0.368 local terms energy: -279.272259 where: bonds (distance) C4'-P energy: -54.120 bonds (distance) P-C4' energy: -53.864 flat angles C4'-P-C4' energy: -54.395 flat angles P-C4'-P energy: -41.425 tors. eta vs tors. theta energy: -75.468 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1059.320179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.320179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.120179 (E_RNA) where: Base-Base interactions energy: -622.297 where: short stacking energy: -253.603 Base-Backbone interact. energy: -1.045 local terms energy: -257.778011 where: bonds (distance) C4'-P energy: -43.645 bonds (distance) P-C4' energy: -50.746 flat angles C4'-P-C4' energy: -58.152 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -70.901 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1048.483974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.483974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.283974 (E_RNA) where: Base-Base interactions energy: -592.190 where: short stacking energy: -232.731 Base-Backbone interact. energy: -0.753 local terms energy: -277.341269 where: bonds (distance) C4'-P energy: -52.137 bonds (distance) P-C4' energy: -54.063 flat angles C4'-P-C4' energy: -60.921 flat angles P-C4'-P energy: -41.850 tors. eta vs tors. theta energy: -68.370 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1035.838101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.838101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.638101 (E_RNA) where: Base-Base interactions energy: -602.828 where: short stacking energy: -231.950 Base-Backbone interact. energy: 0.307 local terms energy: -255.116414 where: bonds (distance) C4'-P energy: -52.894 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -54.908 flat angles P-C4'-P energy: -38.846 tors. eta vs tors. theta energy: -66.603 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1029.821618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.821618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.421618 (E_RNA) where: Base-Base interactions energy: -593.637 where: short stacking energy: -249.662 Base-Backbone interact. energy: -1.803 local terms energy: -257.982347 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -46.681 flat angles C4'-P-C4' energy: -59.410 flat angles P-C4'-P energy: -43.344 tors. eta vs tors. theta energy: -69.208 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -940.508752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.508752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.308752 (E_RNA) where: Base-Base interactions energy: -530.797 where: short stacking energy: -209.807 Base-Backbone interact. energy: -2.034 local terms energy: -229.478310 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -38.715 flat angles C4'-P-C4' energy: -49.799 flat angles P-C4'-P energy: -38.541 tors. eta vs tors. theta energy: -61.571 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -963.880216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.880216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.680216 (E_RNA) where: Base-Base interactions energy: -549.779 where: short stacking energy: -200.001 Base-Backbone interact. energy: -1.750 local terms energy: -234.151604 where: bonds (distance) C4'-P energy: -48.026 bonds (distance) P-C4' energy: -53.166 flat angles C4'-P-C4' energy: -54.992 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -882.789193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.789193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.589193 (E_RNA) where: Base-Base interactions energy: -518.863 where: short stacking energy: -198.714 Base-Backbone interact. energy: -0.319 local terms energy: -185.407249 where: bonds (distance) C4'-P energy: -47.589 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -51.801 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -43.781 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -848.712648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.712648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.512648 (E_RNA) where: Base-Base interactions energy: -493.008 where: short stacking energy: -190.237 Base-Backbone interact. energy: 1.554 local terms energy: -188.058636 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -47.133 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1140.161900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.161900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.161900 (E_RNA) where: Base-Base interactions energy: -669.538 where: short stacking energy: -269.235 Base-Backbone interact. energy: 0.036 local terms energy: -290.660302 where: bonds (distance) C4'-P energy: -52.342 bonds (distance) P-C4' energy: -59.459 flat angles C4'-P-C4' energy: -58.557 flat angles P-C4'-P energy: -41.313 tors. eta vs tors. theta energy: -78.989 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1113.362768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.362768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.962768 (E_RNA) where: Base-Base interactions energy: -644.315 where: short stacking energy: -264.127 Base-Backbone interact. energy: 0.295 local terms energy: -292.942738 where: bonds (distance) C4'-P energy: -55.078 bonds (distance) P-C4' energy: -57.797 flat angles C4'-P-C4' energy: -62.255 flat angles P-C4'-P energy: -42.886 tors. eta vs tors. theta energy: -74.927 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1072.630030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.630030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.430030 (E_RNA) where: Base-Base interactions energy: -626.787 where: short stacking energy: -261.211 Base-Backbone interact. energy: -0.385 local terms energy: -267.257638 where: bonds (distance) C4'-P energy: -58.764 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -53.982 flat angles P-C4'-P energy: -41.053 tors. eta vs tors. theta energy: -69.431 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1059.104217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.104217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.904217 (E_RNA) where: Base-Base interactions energy: -621.637 where: short stacking energy: -238.700 Base-Backbone interact. energy: -0.671 local terms energy: -258.596318 where: bonds (distance) C4'-P energy: -51.519 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -53.604 flat angles P-C4'-P energy: -37.481 tors. eta vs tors. theta energy: -66.189 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1034.491970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.491970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.091970 (E_RNA) where: Base-Base interactions energy: -592.483 where: short stacking energy: -241.243 Base-Backbone interact. energy: 3.504 local terms energy: -269.113237 where: bonds (distance) C4'-P energy: -55.073 bonds (distance) P-C4' energy: -49.571 flat angles C4'-P-C4' energy: -57.989 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -71.866 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1033.654727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.654727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.054727 (E_RNA) where: Base-Base interactions energy: -596.776 where: short stacking energy: -238.328 Base-Backbone interact. energy: 0.589 local terms energy: -262.868216 where: bonds (distance) C4'-P energy: -52.296 bonds (distance) P-C4' energy: -52.503 flat angles C4'-P-C4' energy: -53.711 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -68.143 Dist. restrs. and SS energy: -174.600 (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: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -940.712155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.712155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.312155 (E_RNA) where: Base-Base interactions energy: -514.926 where: short stacking energy: -215.004 Base-Backbone interact. energy: 0.079 local terms energy: -249.464876 where: bonds (distance) C4'-P energy: -51.870 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -42.852 tors. eta vs tors. theta energy: -59.412 Dist. restrs. and SS energy: -176.400 (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: 135 Temperature: 1.250000 Total energy: -955.392368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.392368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.192368 (E_RNA) where: Base-Base interactions energy: -544.443 where: short stacking energy: -206.468 Base-Backbone interact. energy: 0.350 local terms energy: -233.098876 where: bonds (distance) C4'-P energy: -57.692 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -46.951 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -53.834 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -892.690244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.690244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.090244 (E_RNA) where: Base-Base interactions energy: -514.324 where: short stacking energy: -194.490 Base-Backbone interact. energy: -0.760 local terms energy: -203.006079 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -48.780 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -55.804 Dist. restrs. and SS energy: -174.600 (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: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -845.552859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.552859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.952859 (E_RNA) where: Base-Base interactions energy: -494.595 where: short stacking energy: -197.514 Base-Backbone interact. energy: 2.309 local terms energy: -196.666501 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -38.690 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1123.234193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.234193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.234193 (E_RNA) where: Base-Base interactions energy: -659.180 where: short stacking energy: -278.123 Base-Backbone interact. energy: -0.141 local terms energy: -283.913391 where: bonds (distance) C4'-P energy: -48.838 bonds (distance) P-C4' energy: -49.053 flat angles C4'-P-C4' energy: -62.793 flat angles P-C4'-P energy: -44.519 tors. eta vs tors. theta energy: -78.710 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1121.811202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.811202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.611202 (E_RNA) where: Base-Base interactions energy: -675.342 where: short stacking energy: -275.320 Base-Backbone interact. energy: -0.156 local terms energy: -268.112442 where: bonds (distance) C4'-P energy: -51.190 bonds (distance) P-C4' energy: -52.033 flat angles C4'-P-C4' energy: -55.182 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -73.003 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1090.309388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.309388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.909388 (E_RNA) where: Base-Base interactions energy: -638.766 where: short stacking energy: -256.662 Base-Backbone interact. energy: -0.451 local terms energy: -274.692319 where: bonds (distance) C4'-P energy: -52.915 bonds (distance) P-C4' energy: -46.633 flat angles C4'-P-C4' energy: -58.485 flat angles P-C4'-P energy: -41.040 tors. eta vs tors. theta energy: -75.619 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1045.409239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.409239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.009239 (E_RNA) where: Base-Base interactions energy: -610.075 where: short stacking energy: -236.538 Base-Backbone interact. energy: -1.515 local terms energy: -257.418915 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -59.551 flat angles P-C4'-P energy: -39.653 tors. eta vs tors. theta energy: -63.776 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1060.116143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.116143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.916143 (E_RNA) where: Base-Base interactions energy: -621.409 where: short stacking energy: -244.764 Base-Backbone interact. energy: -0.477 local terms energy: -260.030260 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -51.210 flat angles C4'-P-C4' energy: -58.617 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -73.955 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1016.406293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.406293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.006293 (E_RNA) where: Base-Base interactions energy: -587.047 where: short stacking energy: -224.367 Base-Backbone interact. energy: -1.755 local terms energy: -251.204809 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -46.252 flat angles C4'-P-C4' energy: -50.263 flat angles P-C4'-P energy: -41.421 tors. eta vs tors. theta energy: -70.107 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -962.853449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.853449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.853449 (E_RNA) where: Base-Base interactions energy: -551.806 where: short stacking energy: -208.853 Base-Backbone interact. energy: -0.466 local terms energy: -230.581291 where: bonds (distance) C4'-P energy: -51.911 bonds (distance) P-C4' energy: -46.582 flat angles C4'-P-C4' energy: -46.705 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -54.967 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -920.270824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.270824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.270824 (E_RNA) where: Base-Base interactions energy: -525.422 where: short stacking energy: -205.135 Base-Backbone interact. energy: -1.592 local terms energy: -222.257050 where: bonds (distance) C4'-P energy: -39.171 bonds (distance) P-C4' energy: -46.391 flat angles C4'-P-C4' energy: -55.539 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -53.872 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -878.768661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.768661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.368661 (E_RNA) where: Base-Base interactions energy: -510.314 where: short stacking energy: -176.901 Base-Backbone interact. energy: 0.349 local terms energy: -201.403332 where: bonds (distance) C4'-P energy: -37.128 bonds (distance) P-C4' energy: -47.722 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -867.208299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.208299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.808299 (E_RNA) where: Base-Base interactions energy: -477.527 where: short stacking energy: -175.300 Base-Backbone interact. energy: -1.871 local terms energy: -211.410395 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -45.936 flat angles C4'-P-C4' energy: -54.480 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1144.937547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.937547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.737547 (E_RNA) where: Base-Base interactions energy: -667.044 where: short stacking energy: -274.552 Base-Backbone interact. energy: -0.804 local terms energy: -298.889549 where: bonds (distance) C4'-P energy: -58.864 bonds (distance) P-C4' energy: -57.139 flat angles C4'-P-C4' energy: -63.246 flat angles P-C4'-P energy: -40.701 tors. eta vs tors. theta energy: -78.941 Dist. restrs. and SS energy: -178.200 (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: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1118.616428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.616428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.616428 (E_RNA) where: Base-Base interactions energy: -635.604 where: short stacking energy: -262.171 Base-Backbone interact. energy: -0.357 local terms energy: -302.655186 where: bonds (distance) C4'-P energy: -58.799 bonds (distance) P-C4' energy: -57.045 flat angles C4'-P-C4' energy: -62.073 flat angles P-C4'-P energy: -43.203 tors. eta vs tors. theta energy: -81.535 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1077.629427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.629427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.429427 (E_RNA) where: Base-Base interactions energy: -618.017 where: short stacking energy: -251.060 Base-Backbone interact. energy: -0.568 local terms energy: -280.844158 where: bonds (distance) C4'-P energy: -47.196 bonds (distance) P-C4' energy: -55.638 flat angles C4'-P-C4' energy: -56.681 flat angles P-C4'-P energy: -44.322 tors. eta vs tors. theta energy: -77.007 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1051.752088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.752088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.352088 (E_RNA) where: Base-Base interactions energy: -604.623 where: short stacking energy: -240.590 Base-Backbone interact. energy: 0.753 local terms energy: -271.482034 where: bonds (distance) C4'-P energy: -53.579 bonds (distance) P-C4' energy: -50.668 flat angles C4'-P-C4' energy: -63.548 flat angles P-C4'-P energy: -38.040 tors. eta vs tors. theta energy: -65.648 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1014.932837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.932837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.532837 (E_RNA) where: Base-Base interactions energy: -591.742 where: short stacking energy: -230.837 Base-Backbone interact. energy: -0.474 local terms energy: -246.317419 where: bonds (distance) C4'-P energy: -51.387 bonds (distance) P-C4' energy: -49.051 flat angles C4'-P-C4' energy: -56.127 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -60.287 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1029.116488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.116488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.116488 (E_RNA) where: Base-Base interactions energy: -589.501 where: short stacking energy: -238.714 Base-Backbone interact. energy: -0.055 local terms energy: -259.561248 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -51.545 flat angles C4'-P-C4' energy: -60.257 flat angles P-C4'-P energy: -44.196 tors. eta vs tors. theta energy: -64.289 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -979.621131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.621131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.821131 (E_RNA) where: Base-Base interactions energy: -563.395 where: short stacking energy: -214.215 Base-Backbone interact. energy: -2.597 local terms energy: -240.829377 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -51.380 flat angles C4'-P-C4' energy: -55.654 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -57.784 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -937.999279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.999279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.999279 (E_RNA) where: Base-Base interactions energy: -517.221 where: short stacking energy: -213.374 Base-Backbone interact. energy: -1.576 local terms energy: -239.203026 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -58.469 flat angles C4'-P-C4' energy: -57.337 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -56.226 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -892.965208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.965208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.765208 (E_RNA) where: Base-Base interactions energy: -505.700 where: short stacking energy: -190.644 Base-Backbone interact. energy: -1.423 local terms energy: -216.642242 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -50.418 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -857.864249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.864249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.464249 (E_RNA) where: Base-Base interactions energy: -489.595 where: short stacking energy: -187.166 Base-Backbone interact. energy: 0.756 local terms energy: -201.625108 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -46.975 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -45.033 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1137.888810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.888810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.888810 (E_RNA) where: Base-Base interactions energy: -663.297 where: short stacking energy: -270.712 Base-Backbone interact. energy: -0.594 local terms energy: -293.997601 where: bonds (distance) C4'-P energy: -55.115 bonds (distance) P-C4' energy: -52.612 flat angles C4'-P-C4' energy: -65.579 flat angles P-C4'-P energy: -45.117 tors. eta vs tors. theta energy: -75.575 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1127.476029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.476029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.276029 (E_RNA) where: Base-Base interactions energy: -647.795 where: short stacking energy: -269.287 Base-Backbone interact. energy: -1.024 local terms energy: -300.456159 where: bonds (distance) C4'-P energy: -53.814 bonds (distance) P-C4' energy: -60.521 flat angles C4'-P-C4' energy: -61.596 flat angles P-C4'-P energy: -46.188 tors. eta vs tors. theta energy: -78.337 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1085.793470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.793470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.593470 (E_RNA) where: Base-Base interactions energy: -628.731 where: short stacking energy: -257.425 Base-Backbone interact. energy: -0.318 local terms energy: -278.544515 where: bonds (distance) C4'-P energy: -53.689 bonds (distance) P-C4' energy: -58.352 flat angles C4'-P-C4' energy: -52.876 flat angles P-C4'-P energy: -39.316 tors. eta vs tors. theta energy: -74.311 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1051.002731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.002731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.602731 (E_RNA) where: Base-Base interactions energy: -613.838 where: short stacking energy: -253.469 Base-Backbone interact. energy: 1.890 local terms energy: -262.655432 where: bonds (distance) C4'-P energy: -56.947 bonds (distance) P-C4' energy: -52.313 flat angles C4'-P-C4' energy: -57.921 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -66.443 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1024.903913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.903913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.703913 (E_RNA) where: Base-Base interactions energy: -602.729 where: short stacking energy: -244.702 Base-Backbone interact. energy: -1.016 local terms energy: -242.958813 where: bonds (distance) C4'-P energy: -39.189 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -61.467 flat angles P-C4'-P energy: -36.039 tors. eta vs tors. theta energy: -66.961 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1015.341512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.341512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.941512 (E_RNA) where: Base-Base interactions energy: -600.388 where: short stacking energy: -225.703 Base-Backbone interact. energy: -0.186 local terms energy: -238.366815 where: bonds (distance) C4'-P energy: -47.465 bonds (distance) P-C4' energy: -49.234 flat angles C4'-P-C4' energy: -48.084 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -59.945 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -994.628193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.628193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.628193 (E_RNA) where: Base-Base interactions energy: -556.766 where: short stacking energy: -219.657 Base-Backbone interact. energy: 0.161 local terms energy: -258.022934 where: bonds (distance) C4'-P energy: -49.650 bonds (distance) P-C4' energy: -55.534 flat angles C4'-P-C4' energy: -49.448 flat angles P-C4'-P energy: -38.812 tors. eta vs tors. theta energy: -64.579 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -948.860182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.860182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.060182 (E_RNA) where: Base-Base interactions energy: -565.643 where: short stacking energy: -211.412 Base-Backbone interact. energy: 0.219 local terms energy: -210.635941 where: bonds (distance) C4'-P energy: -42.091 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -50.719 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -904.376499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.376499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.376499 (E_RNA) where: Base-Base interactions energy: -510.280 where: short stacking energy: -208.490 Base-Backbone interact. energy: -0.132 local terms energy: -222.963621 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -52.408 flat angles C4'-P-C4' energy: -51.259 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -826.897232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.897232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.897232 (E_RNA) where: Base-Base interactions energy: -467.630 where: short stacking energy: -169.501 Base-Backbone interact. energy: -0.096 local terms energy: -197.170808 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -48.025 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -36.797 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1136.845663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.845663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.445663 (E_RNA) where: Base-Base interactions energy: -655.601 where: short stacking energy: -287.620 Base-Backbone interact. energy: -1.118 local terms energy: -303.726181 where: bonds (distance) C4'-P energy: -51.841 bonds (distance) P-C4' energy: -61.305 flat angles C4'-P-C4' energy: -63.675 flat angles P-C4'-P energy: -41.205 tors. eta vs tors. theta energy: -85.700 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1109.144034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.144034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.744034 (E_RNA) where: Base-Base interactions energy: -654.581 where: short stacking energy: -266.069 Base-Backbone interact. energy: -0.766 local terms energy: -277.396633 where: bonds (distance) C4'-P energy: -46.425 bonds (distance) P-C4' energy: -52.202 flat angles C4'-P-C4' energy: -66.512 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -77.768 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1104.020047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.020047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.820047 (E_RNA) where: Base-Base interactions energy: -645.043 where: short stacking energy: -252.845 Base-Backbone interact. energy: -0.769 local terms energy: -280.007778 where: bonds (distance) C4'-P energy: -56.709 bonds (distance) P-C4' energy: -50.215 flat angles C4'-P-C4' energy: -63.841 flat angles P-C4'-P energy: -38.804 tors. eta vs tors. theta energy: -70.439 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1041.107371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.107371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.107371 (E_RNA) where: Base-Base interactions energy: -599.679 where: short stacking energy: -252.404 Base-Backbone interact. energy: -3.386 local terms energy: -258.042492 where: bonds (distance) C4'-P energy: -47.605 bonds (distance) P-C4' energy: -47.903 flat angles C4'-P-C4' energy: -59.177 flat angles P-C4'-P energy: -34.992 tors. eta vs tors. theta energy: -68.365 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1039.544337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.544337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.544337 (E_RNA) where: Base-Base interactions energy: -608.065 where: short stacking energy: -243.312 Base-Backbone interact. energy: -1.060 local terms energy: -250.419023 where: bonds (distance) C4'-P energy: -51.556 bonds (distance) P-C4' energy: -45.755 flat angles C4'-P-C4' energy: -49.705 flat angles P-C4'-P energy: -40.513 tors. eta vs tors. theta energy: -62.890 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1007.733913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.733913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.533913 (E_RNA) where: Base-Base interactions energy: -573.813 where: short stacking energy: -232.420 Base-Backbone interact. energy: 0.198 local terms energy: -255.918295 where: bonds (distance) C4'-P energy: -47.797 bonds (distance) P-C4' energy: -52.134 flat angles C4'-P-C4' energy: -52.349 flat angles P-C4'-P energy: -39.759 tors. eta vs tors. theta energy: -63.880 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -979.098949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.098949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.498949 (E_RNA) where: Base-Base interactions energy: -544.060 where: short stacking energy: -203.984 Base-Backbone interact. energy: 0.531 local terms energy: -260.969695 where: bonds (distance) C4'-P energy: -61.582 bonds (distance) P-C4' energy: -50.625 flat angles C4'-P-C4' energy: -54.720 flat angles P-C4'-P energy: -34.257 tors. eta vs tors. theta energy: -59.786 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -990.981680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.981680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.381680 (E_RNA) where: Base-Base interactions energy: -581.930 where: short stacking energy: -226.976 Base-Backbone interact. energy: -1.252 local terms energy: -233.200237 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -51.812 flat angles P-C4'-P energy: -38.207 tors. eta vs tors. theta energy: -64.137 Dist. restrs. and SS energy: -174.600 (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: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -898.367889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.367889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.367889 (E_RNA) where: Base-Base interactions energy: -517.978 where: short stacking energy: -195.876 Base-Backbone interact. energy: -1.249 local terms energy: -208.141054 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -44.455 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -53.444 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -839.138220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.138220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.938220 (E_RNA) where: Base-Base interactions energy: -476.668 where: short stacking energy: -176.611 Base-Backbone interact. energy: 0.005 local terms energy: -193.275176 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -39.129 flat angles C4'-P-C4' energy: -42.713 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1125.854353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.854353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.654353 (E_RNA) where: Base-Base interactions energy: -657.069 where: short stacking energy: -265.937 Base-Backbone interact. energy: -0.768 local terms energy: -289.817564 where: bonds (distance) C4'-P energy: -54.535 bonds (distance) P-C4' energy: -61.995 flat angles C4'-P-C4' energy: -64.642 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -74.292 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1122.339708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.339708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.739708 (E_RNA) where: Base-Base interactions energy: -654.455 where: short stacking energy: -266.505 Base-Backbone interact. energy: -0.671 local terms energy: -292.613509 where: bonds (distance) C4'-P energy: -52.596 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -64.536 flat angles P-C4'-P energy: -40.178 tors. eta vs tors. theta energy: -84.585 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1115.323349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.323349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.723349 (E_RNA) where: Base-Base interactions energy: -657.579 where: short stacking energy: -277.936 Base-Backbone interact. energy: -0.870 local terms energy: -282.273550 where: bonds (distance) C4'-P energy: -48.378 bonds (distance) P-C4' energy: -57.385 flat angles C4'-P-C4' energy: -64.197 flat angles P-C4'-P energy: -35.978 tors. eta vs tors. theta energy: -76.336 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1046.573934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.573934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.573934 (E_RNA) where: Base-Base interactions energy: -604.465 where: short stacking energy: -242.379 Base-Backbone interact. energy: -1.133 local terms energy: -260.975893 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -52.538 flat angles C4'-P-C4' energy: -58.261 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -71.880 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1044.159583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.159583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.959583 (E_RNA) where: Base-Base interactions energy: -598.330 where: short stacking energy: -238.300 Base-Backbone interact. energy: -1.509 local terms energy: -266.120409 where: bonds (distance) C4'-P energy: -50.599 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -58.390 flat angles P-C4'-P energy: -38.826 tors. eta vs tors. theta energy: -75.303 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -992.542713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.542713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.342713 (E_RNA) where: Base-Base interactions energy: -557.212 where: short stacking energy: -210.964 Base-Backbone interact. energy: -2.032 local terms energy: -255.099159 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -55.479 flat angles C4'-P-C4' energy: -49.542 flat angles P-C4'-P energy: -38.700 tors. eta vs tors. theta energy: -64.654 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -976.259894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.259894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.059894 (E_RNA) where: Base-Base interactions energy: -567.441 where: short stacking energy: -207.834 Base-Backbone interact. energy: -1.289 local terms energy: -229.329555 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -53.339 flat angles C4'-P-C4' energy: -51.647 flat angles P-C4'-P energy: -35.127 tors. eta vs tors. theta energy: -56.366 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -952.891538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.891538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.691538 (E_RNA) where: Base-Base interactions energy: -539.982 where: short stacking energy: -216.001 Base-Backbone interact. energy: 1.280 local terms energy: -235.989312 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -50.810 flat angles P-C4'-P energy: -36.769 tors. eta vs tors. theta energy: -63.152 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -883.143667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.143667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.543667 (E_RNA) where: Base-Base interactions energy: -503.556 where: short stacking energy: -203.219 Base-Backbone interact. energy: -1.412 local terms energy: -212.575855 where: bonds (distance) C4'-P energy: -50.666 bonds (distance) P-C4' energy: -52.023 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -42.046 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -859.688475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.688475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.888475 (E_RNA) where: Base-Base interactions energy: -478.707 where: short stacking energy: -187.498 Base-Backbone interact. energy: -0.522 local terms energy: -207.660022 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -50.385 flat angles C4'-P-C4' energy: -39.919 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -45.411 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1123.816011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.816011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.216011 (E_RNA) where: Base-Base interactions energy: -654.522 where: short stacking energy: -257.249 Base-Backbone interact. energy: -1.612 local terms energy: -293.082430 where: bonds (distance) C4'-P energy: -60.890 bonds (distance) P-C4' energy: -61.993 flat angles C4'-P-C4' energy: -58.804 flat angles P-C4'-P energy: -39.318 tors. eta vs tors. theta energy: -72.078 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1107.346778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.346778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.146778 (E_RNA) where: Base-Base interactions energy: -633.163 where: short stacking energy: -269.100 Base-Backbone interact. energy: -0.472 local terms energy: -295.511720 where: bonds (distance) C4'-P energy: -56.377 bonds (distance) P-C4' energy: -59.199 flat angles C4'-P-C4' energy: -63.491 flat angles P-C4'-P energy: -39.980 tors. eta vs tors. theta energy: -76.464 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1102.599573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.599573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.399573 (E_RNA) where: Base-Base interactions energy: -641.690 where: short stacking energy: -271.256 Base-Backbone interact. energy: -0.508 local terms energy: -282.201701 where: bonds (distance) C4'-P energy: -48.845 bonds (distance) P-C4' energy: -50.094 flat angles C4'-P-C4' energy: -65.969 flat angles P-C4'-P energy: -42.862 tors. eta vs tors. theta energy: -74.431 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1036.155358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.155358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.155358 (E_RNA) where: Base-Base interactions energy: -615.870 where: short stacking energy: -230.311 Base-Backbone interact. energy: 1.253 local terms energy: -241.538002 where: bonds (distance) C4'-P energy: -53.096 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -55.869 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -57.023 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1019.307554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.307554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.107554 (E_RNA) where: Base-Base interactions energy: -565.706 where: short stacking energy: -227.473 Base-Backbone interact. energy: 2.217 local terms energy: -277.619119 where: bonds (distance) C4'-P energy: -54.801 bonds (distance) P-C4' energy: -56.195 flat angles C4'-P-C4' energy: -59.798 flat angles P-C4'-P energy: -42.070 tors. eta vs tors. theta energy: -64.755 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -992.354950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.354950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.754950 (E_RNA) where: Base-Base interactions energy: -583.889 where: short stacking energy: -239.684 Base-Backbone interact. energy: -0.627 local terms energy: -233.239271 where: bonds (distance) C4'-P energy: -43.258 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -45.887 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -65.950 Dist. restrs. and SS energy: -174.600 (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: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -989.067246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.067246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.867246 (E_RNA) where: Base-Base interactions energy: -583.672 where: short stacking energy: -224.804 Base-Backbone interact. energy: 0.604 local terms energy: -227.799123 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -54.894 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -66.392 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -940.234200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.234200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.034200 (E_RNA) where: Base-Base interactions energy: -546.342 where: short stacking energy: -214.007 Base-Backbone interact. energy: -1.544 local terms energy: -214.148731 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -46.808 flat angles C4'-P-C4' energy: -49.294 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -57.527 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -900.327789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.327789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.127789 (E_RNA) where: Base-Base interactions energy: -506.467 where: short stacking energy: -208.149 Base-Backbone interact. energy: -1.969 local terms energy: -213.691787 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -41.522 flat angles C4'-P-C4' energy: -54.962 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -855.594756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.594756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.994756 (E_RNA) where: Base-Base interactions energy: -473.105 where: short stacking energy: -181.105 Base-Backbone interact. energy: -0.735 local terms energy: -216.154784 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -45.577 flat angles P-C4'-P energy: -41.606 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1132.440821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.440821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.040821 (E_RNA) where: Base-Base interactions energy: -670.899 where: short stacking energy: -266.962 Base-Backbone interact. energy: 2.461 local terms energy: -296.602162 where: bonds (distance) C4'-P energy: -60.026 bonds (distance) P-C4' energy: -57.245 flat angles C4'-P-C4' energy: -63.730 flat angles P-C4'-P energy: -35.113 tors. eta vs tors. theta energy: -80.488 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1097.928842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.928842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.928842 (E_RNA) where: Base-Base interactions energy: -627.603 where: short stacking energy: -259.981 Base-Backbone interact. energy: 0.325 local terms energy: -290.650838 where: bonds (distance) C4'-P energy: -50.084 bonds (distance) P-C4' energy: -56.210 flat angles C4'-P-C4' energy: -61.269 flat angles P-C4'-P energy: -45.739 tors. eta vs tors. theta energy: -77.348 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1112.502366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.502366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.502366 (E_RNA) where: Base-Base interactions energy: -654.454 where: short stacking energy: -262.519 Base-Backbone interact. energy: -1.041 local terms energy: -277.007077 where: bonds (distance) C4'-P energy: -52.681 bonds (distance) P-C4' energy: -51.496 flat angles C4'-P-C4' energy: -59.705 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -78.100 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1017.410495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.410495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.410495 (E_RNA) where: Base-Base interactions energy: -600.095 where: short stacking energy: -230.358 Base-Backbone interact. energy: 1.791 local terms energy: -239.106847 where: bonds (distance) C4'-P energy: -45.027 bonds (distance) P-C4' energy: -52.266 flat angles C4'-P-C4' energy: -46.992 flat angles P-C4'-P energy: -37.784 tors. eta vs tors. theta energy: -57.039 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1031.521360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.521360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.121360 (E_RNA) where: Base-Base interactions energy: -591.570 where: short stacking energy: -240.273 Base-Backbone interact. energy: 0.169 local terms energy: -263.720131 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -52.735 flat angles C4'-P-C4' energy: -58.520 flat angles P-C4'-P energy: -44.928 tors. eta vs tors. theta energy: -64.528 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1046.291186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.291186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.691186 (E_RNA) where: Base-Base interactions energy: -610.695 where: short stacking energy: -253.484 Base-Backbone interact. energy: 0.245 local terms energy: -261.241684 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -48.618 flat angles C4'-P-C4' energy: -54.823 flat angles P-C4'-P energy: -39.460 tors. eta vs tors. theta energy: -72.889 Dist. restrs. and SS energy: -174.600 (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: 142 Temperature: 1.200000 Total energy: -957.972146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.972146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.772146 (E_RNA) where: Base-Base interactions energy: -543.382 where: short stacking energy: -222.520 Base-Backbone interact. energy: 0.784 local terms energy: -237.174172 where: bonds (distance) C4'-P energy: -49.822 bonds (distance) P-C4' energy: -50.897 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -33.611 tors. eta vs tors. theta energy: -56.528 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -984.580830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.580830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.180830 (E_RNA) where: Base-Base interactions energy: -546.358 where: short stacking energy: -214.988 Base-Backbone interact. energy: 2.423 local terms energy: -264.246496 where: bonds (distance) C4'-P energy: -51.171 bonds (distance) P-C4' energy: -51.171 flat angles C4'-P-C4' energy: -58.645 flat angles P-C4'-P energy: -41.049 tors. eta vs tors. theta energy: -62.210 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -878.489476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.489476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.489476 (E_RNA) where: Base-Base interactions energy: -507.616 where: short stacking energy: -189.516 Base-Backbone interact. energy: -0.697 local terms energy: -199.176919 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -50.461 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: -171.000 (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: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -853.129173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.129173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.729173 (E_RNA) where: Base-Base interactions energy: -474.157 where: short stacking energy: -170.241 Base-Backbone interact. energy: -0.302 local terms energy: -202.269702 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -46.479 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1133.719526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.719526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.519526 (E_RNA) where: Base-Base interactions energy: -666.837 where: short stacking energy: -266.688 Base-Backbone interact. energy: -0.976 local terms energy: -287.706342 where: bonds (distance) C4'-P energy: -57.916 bonds (distance) P-C4' energy: -59.200 flat angles C4'-P-C4' energy: -57.313 flat angles P-C4'-P energy: -41.845 tors. eta vs tors. theta energy: -71.432 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1105.832376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.832376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.832376 (E_RNA) where: Base-Base interactions energy: -649.733 where: short stacking energy: -261.085 Base-Backbone interact. energy: -0.195 local terms energy: -275.904334 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -51.587 flat angles C4'-P-C4' energy: -59.324 flat angles P-C4'-P energy: -43.681 tors. eta vs tors. theta energy: -76.545 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1105.242576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.242576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.242576 (E_RNA) where: Base-Base interactions energy: -633.023 where: short stacking energy: -250.080 Base-Backbone interact. energy: 1.383 local terms energy: -293.603097 where: bonds (distance) C4'-P energy: -55.510 bonds (distance) P-C4' energy: -55.739 flat angles C4'-P-C4' energy: -58.564 flat angles P-C4'-P energy: -49.794 tors. eta vs tors. theta energy: -73.997 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1047.216379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.216379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.416379 (E_RNA) where: Base-Base interactions energy: -606.266 where: short stacking energy: -253.478 Base-Backbone interact. energy: -1.344 local terms energy: -266.805694 where: bonds (distance) C4'-P energy: -51.044 bonds (distance) P-C4' energy: -50.472 flat angles C4'-P-C4' energy: -58.160 flat angles P-C4'-P energy: -36.288 tors. eta vs tors. theta energy: -70.841 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1003.968249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.968249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.968249 (E_RNA) where: Base-Base interactions energy: -586.245 where: short stacking energy: -231.650 Base-Backbone interact. energy: -1.632 local terms energy: -236.090842 where: bonds (distance) C4'-P energy: -39.954 bonds (distance) P-C4' energy: -46.917 flat angles C4'-P-C4' energy: -45.289 flat angles P-C4'-P energy: -39.848 tors. eta vs tors. theta energy: -64.084 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1040.378879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.378879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.178879 (E_RNA) where: Base-Base interactions energy: -624.648 where: short stacking energy: -247.259 Base-Backbone interact. energy: -0.610 local terms energy: -236.921520 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -55.876 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -69.203 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -975.641928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.641928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.641928 (E_RNA) where: Base-Base interactions energy: -576.514 where: short stacking energy: -211.424 Base-Backbone interact. energy: 0.162 local terms energy: -219.289915 where: bonds (distance) C4'-P energy: -49.133 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -46.880 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -972.123853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.123853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.323853 (E_RNA) where: Base-Base interactions energy: -568.796 where: short stacking energy: -221.251 Base-Backbone interact. energy: 1.169 local terms energy: -231.695886 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -45.625 flat angles C4'-P-C4' energy: -50.049 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -62.268 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -886.993360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.993360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.593360 (E_RNA) where: Base-Base interactions energy: -502.824 where: short stacking energy: -192.549 Base-Backbone interact. energy: 0.499 local terms energy: -217.268555 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -54.352 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: -167.400 (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: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -879.587167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.587167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.987167 (E_RNA) where: Base-Base interactions energy: -502.150 where: short stacking energy: -185.409 Base-Backbone interact. energy: -1.557 local terms energy: -201.280627 where: bonds (distance) C4'-P energy: -43.151 bonds (distance) P-C4' energy: -48.216 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -41.455 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1139.214978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.214978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.814978 (E_RNA) where: Base-Base interactions energy: -678.512 where: short stacking energy: -276.364 Base-Backbone interact. energy: -0.799 local terms energy: -283.504391 where: bonds (distance) C4'-P energy: -48.877 bonds (distance) P-C4' energy: -52.257 flat angles C4'-P-C4' energy: -65.408 flat angles P-C4'-P energy: -40.220 tors. eta vs tors. theta energy: -76.742 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1105.403899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.403899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.403899 (E_RNA) where: Base-Base interactions energy: -643.671 where: short stacking energy: -263.062 Base-Backbone interact. energy: -1.697 local terms energy: -280.035792 where: bonds (distance) C4'-P energy: -54.477 bonds (distance) P-C4' energy: -50.738 flat angles C4'-P-C4' energy: -50.761 flat angles P-C4'-P energy: -45.691 tors. eta vs tors. theta energy: -78.369 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1102.604759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.604759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.604759 (E_RNA) where: Base-Base interactions energy: -646.397 where: short stacking energy: -261.835 Base-Backbone interact. energy: -1.003 local terms energy: -275.204722 where: bonds (distance) C4'-P energy: -54.820 bonds (distance) P-C4' energy: -48.246 flat angles C4'-P-C4' energy: -57.555 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -77.621 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1045.259326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.259326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.859326 (E_RNA) where: Base-Base interactions energy: -608.571 where: short stacking energy: -242.102 Base-Backbone interact. energy: 0.417 local terms energy: -260.705640 where: bonds (distance) C4'-P energy: -47.960 bonds (distance) P-C4' energy: -54.796 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -37.793 tors. eta vs tors. theta energy: -72.361 Dist. restrs. and SS energy: -176.400 (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: 144 Temperature: 1.100000 Total energy: -1047.030290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.030290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.030290 (E_RNA) where: Base-Base interactions energy: -619.339 where: short stacking energy: -242.092 Base-Backbone interact. energy: -1.545 local terms energy: -246.146475 where: bonds (distance) C4'-P energy: -58.337 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -51.699 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -64.066 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -972.375356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.375356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.175356 (E_RNA) where: Base-Base interactions energy: -558.194 where: short stacking energy: -227.044 Base-Backbone interact. energy: 0.359 local terms energy: -236.340679 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -54.486 flat angles C4'-P-C4' energy: -50.461 flat angles P-C4'-P energy: -36.376 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -971.173869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.173869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.773869 (E_RNA) where: Base-Base interactions energy: -554.270 where: short stacking energy: -208.291 Base-Backbone interact. energy: -0.729 local terms energy: -239.774538 where: bonds (distance) C4'-P energy: -53.409 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -47.774 flat angles P-C4'-P energy: -38.319 tors. eta vs tors. theta energy: -52.656 Dist. restrs. and SS energy: -176.400 (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: 144 Temperature: 1.250000 Total energy: -964.068885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.068885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.068885 (E_RNA) where: Base-Base interactions energy: -556.371 where: short stacking energy: -223.556 Base-Backbone interact. energy: -2.109 local terms energy: -225.588869 where: bonds (distance) C4'-P energy: -34.665 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -55.456 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -57.374 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -886.434672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.434672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.234672 (E_RNA) where: Base-Base interactions energy: -489.088 where: short stacking energy: -187.002 Base-Backbone interact. energy: -0.061 local terms energy: -228.086042 where: bonds (distance) C4'-P energy: -51.211 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -53.550 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -54.356 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -876.411704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.411704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.811704 (E_RNA) where: Base-Base interactions energy: -494.112 where: short stacking energy: -197.720 Base-Backbone interact. energy: -0.823 local terms energy: -206.876736 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -48.441 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -45.199 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1120.514662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.514662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.314662 (E_RNA) where: Base-Base interactions energy: -665.686 where: short stacking energy: -258.554 Base-Backbone interact. energy: -1.292 local terms energy: -275.336527 where: bonds (distance) C4'-P energy: -50.191 bonds (distance) P-C4' energy: -57.270 flat angles C4'-P-C4' energy: -57.984 flat angles P-C4'-P energy: -38.385 tors. eta vs tors. theta energy: -71.506 Dist. restrs. and SS energy: -178.200 (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: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1119.688632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.688632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.488632 (E_RNA) where: Base-Base interactions energy: -649.360 where: short stacking energy: -267.821 Base-Backbone interact. energy: 0.240 local terms energy: -292.368637 where: bonds (distance) C4'-P energy: -55.290 bonds (distance) P-C4' energy: -57.192 flat angles C4'-P-C4' energy: -59.055 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -88.739 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1094.440795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.440795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.040795 (E_RNA) where: Base-Base interactions energy: -623.962 where: short stacking energy: -256.140 Base-Backbone interact. energy: -0.231 local terms energy: -293.847811 where: bonds (distance) C4'-P energy: -45.332 bonds (distance) P-C4' energy: -59.013 flat angles C4'-P-C4' energy: -63.762 flat angles P-C4'-P energy: -47.508 tors. eta vs tors. theta energy: -78.233 Dist. restrs. and SS energy: -176.400 (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: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1081.540337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.540337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.340337 (E_RNA) where: Base-Base interactions energy: -621.282 where: short stacking energy: -254.255 Base-Backbone interact. energy: -0.757 local terms energy: -281.301008 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -56.255 flat angles C4'-P-C4' energy: -63.416 flat angles P-C4'-P energy: -41.426 tors. eta vs tors. theta energy: -73.642 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1038.749572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.749572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.149572 (E_RNA) where: Base-Base interactions energy: -605.219 where: short stacking energy: -258.111 Base-Backbone interact. energy: -0.774 local terms energy: -258.157423 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -55.914 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -76.034 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1026.574139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.574139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.774139 (E_RNA) where: Base-Base interactions energy: -624.156 where: short stacking energy: -250.629 Base-Backbone interact. energy: -0.100 local terms energy: -229.518156 where: bonds (distance) C4'-P energy: -37.326 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -57.682 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -64.809 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -975.143916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.143916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.543916 (E_RNA) where: Base-Base interactions energy: -582.381 where: short stacking energy: -231.402 Base-Backbone interact. energy: -1.072 local terms energy: -217.090668 where: bonds (distance) C4'-P energy: -41.060 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -44.829 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -59.504 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -949.742374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.742374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.542374 (E_RNA) where: Base-Base interactions energy: -548.780 where: short stacking energy: -206.643 Base-Backbone interact. energy: 1.913 local terms energy: -224.675902 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -55.065 flat angles P-C4'-P energy: -43.753 tors. eta vs tors. theta energy: -56.174 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -875.328271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.328271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.128271 (E_RNA) where: Base-Base interactions energy: -489.243 where: short stacking energy: -185.804 Base-Backbone interact. energy: 0.895 local terms energy: -217.780331 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -45.132 flat angles P-C4'-P energy: -34.499 tors. eta vs tors. theta energy: -53.086 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -884.940213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.940213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.740213 (E_RNA) where: Base-Base interactions energy: -512.134 where: short stacking energy: -195.974 Base-Backbone interact. energy: 0.281 local terms energy: -194.887122 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -36.845 flat angles C4'-P-C4' energy: -43.923 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1134.543551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.543551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.143551 (E_RNA) where: Base-Base interactions energy: -663.073 where: short stacking energy: -262.149 Base-Backbone interact. energy: -0.852 local terms energy: -294.219002 where: bonds (distance) C4'-P energy: -59.005 bonds (distance) P-C4' energy: -60.377 flat angles C4'-P-C4' energy: -66.580 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -71.267 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1124.308022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.308022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.308022 (E_RNA) where: Base-Base interactions energy: -660.239 where: short stacking energy: -270.744 Base-Backbone interact. energy: 1.669 local terms energy: -285.738255 where: bonds (distance) C4'-P energy: -50.057 bonds (distance) P-C4' energy: -54.080 flat angles C4'-P-C4' energy: -55.145 flat angles P-C4'-P energy: -45.471 tors. eta vs tors. theta energy: -80.985 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1101.013512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.013512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.013512 (E_RNA) where: Base-Base interactions energy: -645.627 where: short stacking energy: -271.421 Base-Backbone interact. energy: 2.211 local terms energy: -277.597991 where: bonds (distance) C4'-P energy: -51.581 bonds (distance) P-C4' energy: -49.417 flat angles C4'-P-C4' energy: -56.706 flat angles P-C4'-P energy: -44.942 tors. eta vs tors. theta energy: -74.952 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1087.697852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.697852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.297852 (E_RNA) where: Base-Base interactions energy: -630.305 where: short stacking energy: -267.730 Base-Backbone interact. energy: -0.306 local terms energy: -280.686207 where: bonds (distance) C4'-P energy: -52.822 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -56.627 flat angles P-C4'-P energy: -44.934 tors. eta vs tors. theta energy: -78.559 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1037.798046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.798046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.598046 (E_RNA) where: Base-Base interactions energy: -617.353 where: short stacking energy: -244.239 Base-Backbone interact. energy: -1.253 local terms energy: -240.992818 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -52.630 flat angles C4'-P-C4' energy: -51.285 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -64.003 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1006.974882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.974882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.174882 (E_RNA) where: Base-Base interactions energy: -572.865 where: short stacking energy: -217.805 Base-Backbone interact. energy: -0.128 local terms energy: -261.182192 where: bonds (distance) C4'-P energy: -57.125 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -57.597 flat angles P-C4'-P energy: -41.820 tors. eta vs tors. theta energy: -63.408 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -998.606747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.606747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.406747 (E_RNA) where: Base-Base interactions energy: -579.267 where: short stacking energy: -233.604 Base-Backbone interact. energy: -1.364 local terms energy: -239.775631 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -49.611 flat angles C4'-P-C4' energy: -53.370 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -69.176 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -945.079438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.079438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.279438 (E_RNA) where: Base-Base interactions energy: -524.723 where: short stacking energy: -205.973 Base-Backbone interact. energy: 0.374 local terms energy: -247.930447 where: bonds (distance) C4'-P energy: -52.601 bonds (distance) P-C4' energy: -64.612 flat angles C4'-P-C4' energy: -48.089 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -55.145 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -919.536290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.536290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.336290 (E_RNA) where: Base-Base interactions energy: -520.994 where: short stacking energy: -214.300 Base-Backbone interact. energy: -1.552 local terms energy: -218.789546 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -47.194 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -58.608 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -869.256574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.256574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.856574 (E_RNA) where: Base-Base interactions energy: -499.794 where: short stacking energy: -183.660 Base-Backbone interact. energy: -1.568 local terms energy: -200.494610 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -49.164 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1131.170211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.170211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.770211 (E_RNA) where: Base-Base interactions energy: -660.776 where: short stacking energy: -271.408 Base-Backbone interact. energy: -2.592 local terms energy: -291.402128 where: bonds (distance) C4'-P energy: -50.168 bonds (distance) P-C4' energy: -53.053 flat angles C4'-P-C4' energy: -59.021 flat angles P-C4'-P energy: -48.149 tors. eta vs tors. theta energy: -81.011 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1119.899533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.899533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.899533 (E_RNA) where: Base-Base interactions energy: -649.665 where: short stacking energy: -270.035 Base-Backbone interact. energy: -0.177 local terms energy: -290.058224 where: bonds (distance) C4'-P energy: -53.206 bonds (distance) P-C4' energy: -56.272 flat angles C4'-P-C4' energy: -59.238 flat angles P-C4'-P energy: -40.956 tors. eta vs tors. theta energy: -80.387 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1112.041422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.041422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.441422 (E_RNA) where: Base-Base interactions energy: -658.847 where: short stacking energy: -269.226 Base-Backbone interact. energy: -2.001 local terms energy: -276.594048 where: bonds (distance) C4'-P energy: -57.207 bonds (distance) P-C4' energy: -55.920 flat angles C4'-P-C4' energy: -56.549 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -74.976 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1069.539296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.539296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.139296 (E_RNA) where: Base-Base interactions energy: -618.610 where: short stacking energy: -232.366 Base-Backbone interact. energy: 0.918 local terms energy: -275.446901 where: bonds (distance) C4'-P energy: -54.017 bonds (distance) P-C4' energy: -51.735 flat angles C4'-P-C4' energy: -63.808 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -68.478 Dist. restrs. and SS energy: -176.400 (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: 147 Temperature: 1.100000 Total energy: -1040.727303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.727303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.727303 (E_RNA) where: Base-Base interactions energy: -607.245 where: short stacking energy: -243.557 Base-Backbone interact. energy: -0.280 local terms energy: -253.202633 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -60.452 flat angles P-C4'-P energy: -36.337 tors. eta vs tors. theta energy: -66.467 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1023.202995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.202995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.402995 (E_RNA) where: Base-Base interactions energy: -596.813 where: short stacking energy: -229.094 Base-Backbone interact. energy: -0.838 local terms energy: -252.751191 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -50.994 flat angles C4'-P-C4' energy: -59.358 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -68.171 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -957.652843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.652843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.052843 (E_RNA) where: Base-Base interactions energy: -549.121 where: short stacking energy: -221.691 Base-Backbone interact. energy: 0.098 local terms energy: -234.030353 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -52.124 flat angles C4'-P-C4' energy: -48.458 flat angles P-C4'-P energy: -41.406 tors. eta vs tors. theta energy: -60.752 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -888.838791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.838791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.438791 (E_RNA) where: Base-Base interactions energy: -492.494 where: short stacking energy: -199.042 Base-Backbone interact. energy: -0.665 local terms energy: -219.278866 where: bonds (distance) C4'-P energy: -46.963 bonds (distance) P-C4' energy: -48.381 flat angles C4'-P-C4' energy: -48.588 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -45.504 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -948.626795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.626795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.226795 (E_RNA) where: Base-Base interactions energy: -565.712 where: short stacking energy: -199.237 Base-Backbone interact. energy: -1.300 local terms energy: -205.215024 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -50.568 flat angles C4'-P-C4' energy: -43.841 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -53.027 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -890.543801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.543801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.943801 (E_RNA) where: Base-Base interactions energy: -480.817 where: short stacking energy: -179.050 Base-Backbone interact. energy: 0.762 local terms energy: -235.888947 where: bonds (distance) C4'-P energy: -46.665 bonds (distance) P-C4' energy: -49.621 flat angles C4'-P-C4' energy: -49.120 flat angles P-C4'-P energy: -40.759 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1143.081755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.081755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.081755 (E_RNA) where: Base-Base interactions energy: -680.592 where: short stacking energy: -288.304 Base-Backbone interact. energy: -0.347 local terms energy: -282.143612 where: bonds (distance) C4'-P energy: -50.264 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -62.685 flat angles P-C4'-P energy: -38.777 tors. eta vs tors. theta energy: -82.084 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1130.206075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.206075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.206075 (E_RNA) where: Base-Base interactions energy: -656.170 where: short stacking energy: -280.848 Base-Backbone interact. energy: -0.475 local terms energy: -293.561280 where: bonds (distance) C4'-P energy: -59.470 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -62.296 flat angles P-C4'-P energy: -41.374 tors. eta vs tors. theta energy: -84.056 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1090.843430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.843430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.243430 (E_RNA) where: Base-Base interactions energy: -639.250 where: short stacking energy: -258.302 Base-Backbone interact. energy: -0.353 local terms energy: -276.640898 where: bonds (distance) C4'-P energy: -50.120 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -66.182 flat angles P-C4'-P energy: -42.402 tors. eta vs tors. theta energy: -70.493 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1065.142442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.142442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.142442 (E_RNA) where: Base-Base interactions energy: -604.556 where: short stacking energy: -232.211 Base-Backbone interact. energy: -1.732 local terms energy: -278.853648 where: bonds (distance) C4'-P energy: -43.648 bonds (distance) P-C4' energy: -58.838 flat angles C4'-P-C4' energy: -65.261 flat angles P-C4'-P energy: -40.460 tors. eta vs tors. theta energy: -70.646 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1041.951966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.951966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.951966 (E_RNA) where: Base-Base interactions energy: -604.706 where: short stacking energy: -240.248 Base-Backbone interact. energy: -0.659 local terms energy: -256.586916 where: bonds (distance) C4'-P energy: -50.698 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -51.890 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -72.729 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1029.021800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.021800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.021800 (E_RNA) where: Base-Base interactions energy: -583.181 where: short stacking energy: -239.114 Base-Backbone interact. energy: -1.868 local terms energy: -263.972373 where: bonds (distance) C4'-P energy: -47.980 bonds (distance) P-C4' energy: -48.007 flat angles C4'-P-C4' energy: -59.934 flat angles P-C4'-P energy: -45.169 tors. eta vs tors. theta energy: -62.882 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -977.659730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.659730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.459730 (E_RNA) where: Base-Base interactions energy: -567.284 where: short stacking energy: -217.748 Base-Backbone interact. energy: -1.575 local terms energy: -230.600479 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -39.210 flat angles C4'-P-C4' energy: -51.041 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -65.459 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -936.941479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.941479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.341479 (E_RNA) where: Base-Base interactions energy: -533.902 where: short stacking energy: -212.945 Base-Backbone interact. energy: 1.980 local terms energy: -230.419120 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -54.788 flat angles P-C4'-P energy: -38.320 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -890.265269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.265269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.465269 (E_RNA) where: Base-Base interactions energy: -510.907 where: short stacking energy: -192.301 Base-Backbone interact. energy: 0.355 local terms energy: -206.913167 where: bonds (distance) C4'-P energy: -49.111 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -869.279983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.279983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.079983 (E_RNA) where: Base-Base interactions energy: -500.895 where: short stacking energy: -194.294 Base-Backbone interact. energy: 6.762 local terms energy: -196.947466 where: bonds (distance) C4'-P energy: -35.485 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -46.111 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1138.256082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.256082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.056082 (E_RNA) where: Base-Base interactions energy: -666.822 where: short stacking energy: -292.167 Base-Backbone interact. energy: -0.751 local terms energy: -292.483302 where: bonds (distance) C4'-P energy: -51.714 bonds (distance) P-C4' energy: -57.955 flat angles C4'-P-C4' energy: -59.004 flat angles P-C4'-P energy: -39.497 tors. eta vs tors. theta energy: -84.314 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1119.286401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.286401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.086401 (E_RNA) where: Base-Base interactions energy: -660.677 where: short stacking energy: -262.897 Base-Backbone interact. energy: -1.738 local terms energy: -278.671551 where: bonds (distance) C4'-P energy: -54.486 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -60.979 flat angles P-C4'-P energy: -39.112 tors. eta vs tors. theta energy: -71.939 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1089.658761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.658761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.458761 (E_RNA) where: Base-Base interactions energy: -642.618 where: short stacking energy: -264.206 Base-Backbone interact. energy: -1.488 local terms energy: -267.352367 where: bonds (distance) C4'-P energy: -53.722 bonds (distance) P-C4' energy: -49.641 flat angles C4'-P-C4' energy: -50.503 flat angles P-C4'-P energy: -40.771 tors. eta vs tors. theta energy: -72.716 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1055.758295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.758295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.558295 (E_RNA) where: Base-Base interactions energy: -618.572 where: short stacking energy: -236.659 Base-Backbone interact. energy: -1.801 local terms energy: -257.185321 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -57.340 flat angles C4'-P-C4' energy: -55.438 flat angles P-C4'-P energy: -38.488 tors. eta vs tors. theta energy: -59.881 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1055.865446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.865446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.865446 (E_RNA) where: Base-Base interactions energy: -608.250 where: short stacking energy: -248.561 Base-Backbone interact. energy: -0.921 local terms energy: -275.694107 where: bonds (distance) C4'-P energy: -51.525 bonds (distance) P-C4' energy: -56.418 flat angles C4'-P-C4' energy: -60.275 flat angles P-C4'-P energy: -40.810 tors. eta vs tors. theta energy: -66.665 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1014.276651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.276651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.876651 (E_RNA) where: Base-Base interactions energy: -589.693 where: short stacking energy: -226.726 Base-Backbone interact. energy: -0.321 local terms energy: -247.863159 where: bonds (distance) C4'-P energy: -46.351 bonds (distance) P-C4' energy: -51.742 flat angles C4'-P-C4' energy: -58.977 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -61.352 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -986.037558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.037558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.837558 (E_RNA) where: Base-Base interactions energy: -568.941 where: short stacking energy: -224.701 Base-Backbone interact. energy: -1.407 local terms energy: -237.489116 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -52.773 flat angles C4'-P-C4' energy: -55.507 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -60.340 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -927.034869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.034869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.634869 (E_RNA) where: Base-Base interactions energy: -520.155 where: short stacking energy: -200.597 Base-Backbone interact. energy: -1.007 local terms energy: -229.473058 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -58.070 flat angles P-C4'-P energy: -36.170 tors. eta vs tors. theta energy: -54.068 Dist. restrs. and SS energy: -176.400 (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: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -904.884180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.884180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.484180 (E_RNA) where: Base-Base interactions energy: -504.078 where: short stacking energy: -195.914 Base-Backbone interact. energy: -0.586 local terms energy: -223.819332 where: bonds (distance) C4'-P energy: -49.375 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -57.108 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -909.053609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.053609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.853609 (E_RNA) where: Base-Base interactions energy: -512.226 where: short stacking energy: -206.200 Base-Backbone interact. energy: 0.482 local terms energy: -219.109938 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -47.743 flat angles P-C4'-P energy: -34.817 tors. eta vs tors. theta energy: -56.618 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1129.685462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.685462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.285462 (E_RNA) where: Base-Base interactions energy: -660.013 where: short stacking energy: -278.120 Base-Backbone interact. energy: -0.807 local terms energy: -292.465514 where: bonds (distance) C4'-P energy: -56.738 bonds (distance) P-C4' energy: -50.070 flat angles C4'-P-C4' energy: -61.577 flat angles P-C4'-P energy: -39.406 tors. eta vs tors. theta energy: -84.675 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1119.048706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.048706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.648706 (E_RNA) where: Base-Base interactions energy: -665.334 where: short stacking energy: -264.813 Base-Backbone interact. energy: -2.862 local terms energy: -274.452421 where: bonds (distance) C4'-P energy: -56.473 bonds (distance) P-C4' energy: -57.252 flat angles C4'-P-C4' energy: -59.905 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -66.261 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1103.540229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.540229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.540229 (E_RNA) where: Base-Base interactions energy: -644.247 where: short stacking energy: -258.876 Base-Backbone interact. energy: 0.562 local terms energy: -279.855595 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -56.253 flat angles C4'-P-C4' energy: -60.951 flat angles P-C4'-P energy: -40.583 tors. eta vs tors. theta energy: -77.545 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1034.099202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.099202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.499202 (E_RNA) where: Base-Base interactions energy: -604.195 where: short stacking energy: -240.765 Base-Backbone interact. energy: -0.252 local terms energy: -255.051980 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -55.830 flat angles C4'-P-C4' energy: -55.920 flat angles P-C4'-P energy: -36.102 tors. eta vs tors. theta energy: -64.384 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1034.482406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.482406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.482406 (E_RNA) where: Base-Base interactions energy: -603.898 where: short stacking energy: -246.029 Base-Backbone interact. energy: 1.014 local terms energy: -251.598284 where: bonds (distance) C4'-P energy: -55.539 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -54.858 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -70.004 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1002.226265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.226265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.226265 (E_RNA) where: Base-Base interactions energy: -587.680 where: short stacking energy: -222.406 Base-Backbone interact. energy: -2.446 local terms energy: -241.100719 where: bonds (distance) C4'-P energy: -49.843 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -48.205 flat angles P-C4'-P energy: -40.613 tors. eta vs tors. theta energy: -62.341 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -956.271008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.271008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.671008 (E_RNA) where: Base-Base interactions energy: -546.494 where: short stacking energy: -204.820 Base-Backbone interact. energy: 3.426 local terms energy: -238.603271 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -55.342 flat angles C4'-P-C4' energy: -45.264 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -61.835 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -927.781298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.781298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.781298 (E_RNA) where: Base-Base interactions energy: -511.913 where: short stacking energy: -191.513 Base-Backbone interact. energy: 1.883 local terms energy: -237.751385 where: bonds (distance) C4'-P energy: -43.411 bonds (distance) P-C4' energy: -46.736 flat angles C4'-P-C4' energy: -58.764 flat angles P-C4'-P energy: -42.686 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -909.068853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.068853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.468853 (E_RNA) where: Base-Base interactions energy: -522.385 where: short stacking energy: -190.646 Base-Backbone interact. energy: -0.578 local terms energy: -211.506029 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -48.283 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -59.395 Dist. restrs. and SS energy: -174.600 (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: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -904.924617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.924617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.724617 (E_RNA) where: Base-Base interactions energy: -529.775 where: short stacking energy: -199.683 Base-Backbone interact. energy: 0.224 local terms energy: -197.173871 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -46.277 flat angles C4'-P-C4' energy: -48.402 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1116.198307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.198307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.198307 (E_RNA) where: Base-Base interactions energy: -646.894 where: short stacking energy: -270.155 Base-Backbone interact. energy: -1.801 local terms energy: -287.504010 where: bonds (distance) C4'-P energy: -50.819 bonds (distance) P-C4' energy: -58.424 flat angles C4'-P-C4' energy: -59.896 flat angles P-C4'-P energy: -43.886 tors. eta vs tors. theta energy: -74.479 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1118.942537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.942537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.942537 (E_RNA) where: Base-Base interactions energy: -674.105 where: short stacking energy: -267.588 Base-Backbone interact. energy: -0.783 local terms energy: -264.054713 where: bonds (distance) C4'-P energy: -53.924 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -52.940 flat angles P-C4'-P energy: -38.441 tors. eta vs tors. theta energy: -72.891 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1097.623548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.623548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.623548 (E_RNA) where: Base-Base interactions energy: -644.500 where: short stacking energy: -244.562 Base-Backbone interact. energy: 0.456 local terms energy: -273.579710 where: bonds (distance) C4'-P energy: -49.569 bonds (distance) P-C4' energy: -55.554 flat angles C4'-P-C4' energy: -55.311 flat angles P-C4'-P energy: -40.284 tors. eta vs tors. theta energy: -72.861 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1062.224837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.224837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.024837 (E_RNA) where: Base-Base interactions energy: -631.855 where: short stacking energy: -252.051 Base-Backbone interact. energy: 0.936 local terms energy: -253.106025 where: bonds (distance) C4'-P energy: -47.093 bonds (distance) P-C4' energy: -58.201 flat angles C4'-P-C4' energy: -50.848 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -67.212 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1036.888954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.888954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.488954 (E_RNA) where: Base-Base interactions energy: -610.895 where: short stacking energy: -231.184 Base-Backbone interact. energy: -0.047 local terms energy: -249.547587 where: bonds (distance) C4'-P energy: -51.198 bonds (distance) P-C4' energy: -37.703 flat angles C4'-P-C4' energy: -55.118 flat angles P-C4'-P energy: -38.996 tors. eta vs tors. theta energy: -66.532 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -990.037855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.037855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.037855 (E_RNA) where: Base-Base interactions energy: -568.600 where: short stacking energy: -228.405 Base-Backbone interact. energy: -0.069 local terms energy: -241.369372 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -52.881 flat angles C4'-P-C4' energy: -56.219 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -64.660 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1004.415980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.415980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.215980 (E_RNA) where: Base-Base interactions energy: -578.436 where: short stacking energy: -228.923 Base-Backbone interact. energy: -0.176 local terms energy: -247.603966 where: bonds (distance) C4'-P energy: -49.677 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -51.190 flat angles P-C4'-P energy: -41.725 tors. eta vs tors. theta energy: -58.640 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -920.759011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.759011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.959011 (E_RNA) where: Base-Base interactions energy: -516.465 where: short stacking energy: -213.720 Base-Backbone interact. energy: -1.344 local terms energy: -230.149887 where: bonds (distance) C4'-P energy: -51.663 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -46.817 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -63.624 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -910.832511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.832511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.632511 (E_RNA) where: Base-Base interactions energy: -520.584 where: short stacking energy: -192.617 Base-Backbone interact. energy: 1.409 local terms energy: -213.457102 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -41.282 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -877.797131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.797131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.397131 (E_RNA) where: Base-Base interactions energy: -497.094 where: short stacking energy: -177.280 Base-Backbone interact. energy: 0.290 local terms energy: -204.592873 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -47.286 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -54.081 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1129.306764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.306764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.306764 (E_RNA) where: Base-Base interactions energy: -648.268 where: short stacking energy: -281.983 Base-Backbone interact. energy: -0.956 local terms energy: -300.082837 where: bonds (distance) C4'-P energy: -59.886 bonds (distance) P-C4' energy: -51.152 flat angles C4'-P-C4' energy: -65.056 flat angles P-C4'-P energy: -41.059 tors. eta vs tors. theta energy: -82.929 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1107.004897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.004897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.804897 (E_RNA) where: Base-Base interactions energy: -635.908 where: short stacking energy: -258.517 Base-Backbone interact. energy: -0.548 local terms energy: -292.349240 where: bonds (distance) C4'-P energy: -58.035 bonds (distance) P-C4' energy: -57.140 flat angles C4'-P-C4' energy: -59.032 flat angles P-C4'-P energy: -41.443 tors. eta vs tors. theta energy: -76.699 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1064.838429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.838429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.638429 (E_RNA) where: Base-Base interactions energy: -628.642 where: short stacking energy: -244.160 Base-Backbone interact. energy: -1.652 local terms energy: -256.344942 where: bonds (distance) C4'-P energy: -54.859 bonds (distance) P-C4' energy: -51.017 flat angles C4'-P-C4' energy: -48.068 flat angles P-C4'-P energy: -39.826 tors. eta vs tors. theta energy: -62.575 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1076.000447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.000447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.000447 (E_RNA) where: Base-Base interactions energy: -632.474 where: short stacking energy: -245.386 Base-Backbone interact. energy: -2.010 local terms energy: -261.517145 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -51.396 flat angles C4'-P-C4' energy: -59.443 flat angles P-C4'-P energy: -41.522 tors. eta vs tors. theta energy: -68.520 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1049.901110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.901110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.701110 (E_RNA) where: Base-Base interactions energy: -618.105 where: short stacking energy: -240.493 Base-Backbone interact. energy: -1.128 local terms energy: -252.467994 where: bonds (distance) C4'-P energy: -51.461 bonds (distance) P-C4' energy: -45.929 flat angles C4'-P-C4' energy: -53.335 flat angles P-C4'-P energy: -39.000 tors. eta vs tors. theta energy: -62.743 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -996.297286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.297286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.097286 (E_RNA) where: Base-Base interactions energy: -572.176 where: short stacking energy: -230.703 Base-Backbone interact. energy: -0.487 local terms energy: -245.434122 where: bonds (distance) C4'-P energy: -49.884 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -52.924 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -64.708 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -993.880385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.880385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.880385 (E_RNA) where: Base-Base interactions energy: -576.466 where: short stacking energy: -226.115 Base-Backbone interact. energy: -0.570 local terms energy: -236.844361 where: bonds (distance) C4'-P energy: -49.667 bonds (distance) P-C4' energy: -51.223 flat angles C4'-P-C4' energy: -50.209 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -55.666 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -946.057839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.057839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.657839 (E_RNA) where: Base-Base interactions energy: -534.476 where: short stacking energy: -211.417 Base-Backbone interact. energy: -0.754 local terms energy: -234.427740 where: bonds (distance) C4'-P energy: -36.363 bonds (distance) P-C4' energy: -53.354 flat angles C4'-P-C4' energy: -49.019 flat angles P-C4'-P energy: -40.144 tors. eta vs tors. theta energy: -55.548 Dist. restrs. and SS energy: -176.400 (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: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -896.496636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.496636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.696636 (E_RNA) where: Base-Base interactions energy: -509.276 where: short stacking energy: -189.241 Base-Backbone interact. energy: 0.422 local terms energy: -214.842730 where: bonds (distance) C4'-P energy: -32.894 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -54.175 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -885.816397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.816397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.416397 (E_RNA) where: Base-Base interactions energy: -508.411 where: short stacking energy: -184.324 Base-Backbone interact. energy: 1.713 local terms energy: -211.718602 where: bonds (distance) C4'-P energy: -53.318 bonds (distance) P-C4' energy: -37.208 flat angles C4'-P-C4' energy: -42.935 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1154.874650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.874650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.674650 (E_RNA) where: Base-Base interactions energy: -682.844 where: short stacking energy: -273.341 Base-Backbone interact. energy: -0.282 local terms energy: -293.548938 where: bonds (distance) C4'-P energy: -56.116 bonds (distance) P-C4' energy: -58.356 flat angles C4'-P-C4' energy: -62.108 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -81.529 Dist. restrs. and SS energy: -178.200 (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: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1109.448976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.448976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.448976 (E_RNA) where: Base-Base interactions energy: -646.155 where: short stacking energy: -264.791 Base-Backbone interact. energy: -2.400 local terms energy: -280.894064 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -57.466 flat angles C4'-P-C4' energy: -62.194 flat angles P-C4'-P energy: -42.676 tors. eta vs tors. theta energy: -72.802 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1071.125324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.125324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.725324 (E_RNA) where: Base-Base interactions energy: -613.242 where: short stacking energy: -252.209 Base-Backbone interact. energy: -1.678 local terms energy: -279.804789 where: bonds (distance) C4'-P energy: -49.439 bonds (distance) P-C4' energy: -59.171 flat angles C4'-P-C4' energy: -59.758 flat angles P-C4'-P energy: -40.454 tors. eta vs tors. theta energy: -70.983 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1051.099642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.099642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.899642 (E_RNA) where: Base-Base interactions energy: -616.685 where: short stacking energy: -244.746 Base-Backbone interact. energy: -0.894 local terms energy: -255.320697 where: bonds (distance) C4'-P energy: -50.221 bonds (distance) P-C4' energy: -57.554 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -67.316 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1050.320147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.320147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.920147 (E_RNA) where: Base-Base interactions energy: -607.516 where: short stacking energy: -238.480 Base-Backbone interact. energy: -0.319 local terms energy: -266.084566 where: bonds (distance) C4'-P energy: -50.857 bonds (distance) P-C4' energy: -53.657 flat angles C4'-P-C4' energy: -57.449 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -71.064 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -981.197533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.197533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.797533 (E_RNA) where: Base-Base interactions energy: -574.314 where: short stacking energy: -212.403 Base-Backbone interact. energy: -0.670 local terms energy: -229.812788 where: bonds (distance) C4'-P energy: -44.601 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -55.672 flat angles P-C4'-P energy: -34.112 tors. eta vs tors. theta energy: -56.936 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -997.908519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.908519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.708519 (E_RNA) where: Base-Base interactions energy: -563.403 where: short stacking energy: -227.564 Base-Backbone interact. energy: 1.524 local terms energy: -257.829992 where: bonds (distance) C4'-P energy: -54.220 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -61.850 flat angles P-C4'-P energy: -36.473 tors. eta vs tors. theta energy: -57.235 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -933.113784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.113784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.713784 (E_RNA) where: Base-Base interactions energy: -524.066 where: short stacking energy: -207.136 Base-Backbone interact. energy: -0.650 local terms energy: -231.997544 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -54.219 flat angles C4'-P-C4' energy: -48.348 flat angles P-C4'-P energy: -35.600 tors. eta vs tors. theta energy: -55.835 Dist. restrs. and SS energy: -176.400 (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: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -880.504850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.504850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.504850 (E_RNA) where: Base-Base interactions energy: -484.616 where: short stacking energy: -174.488 Base-Backbone interact. energy: -1.691 local terms energy: -214.198044 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -55.656 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -892.957530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.957530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.757530 (E_RNA) where: Base-Base interactions energy: -515.404 where: short stacking energy: -185.804 Base-Backbone interact. energy: -2.470 local terms energy: -196.883874 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -43.459 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1136.810598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.810598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.810598 (E_RNA) where: Base-Base interactions energy: -670.343 where: short stacking energy: -281.915 Base-Backbone interact. energy: -1.424 local terms energy: -285.043740 where: bonds (distance) C4'-P energy: -53.194 bonds (distance) P-C4' energy: -54.736 flat angles C4'-P-C4' energy: -60.058 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -86.927 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1097.471541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.471541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.471541 (E_RNA) where: Base-Base interactions energy: -636.304 where: short stacking energy: -269.966 Base-Backbone interact. energy: -3.046 local terms energy: -278.121688 where: bonds (distance) C4'-P energy: -48.120 bonds (distance) P-C4' energy: -59.427 flat angles C4'-P-C4' energy: -51.202 flat angles P-C4'-P energy: -40.223 tors. eta vs tors. theta energy: -79.150 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1065.292243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.292243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.292243 (E_RNA) where: Base-Base interactions energy: -631.837 where: short stacking energy: -255.511 Base-Backbone interact. energy: -1.125 local terms energy: -261.330205 where: bonds (distance) C4'-P energy: -49.654 bonds (distance) P-C4' energy: -51.226 flat angles C4'-P-C4' energy: -60.399 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -63.798 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1050.022384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.022384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.822384 (E_RNA) where: Base-Base interactions energy: -617.792 where: short stacking energy: -252.408 Base-Backbone interact. energy: -0.577 local terms energy: -253.454105 where: bonds (distance) C4'-P energy: -49.827 bonds (distance) P-C4' energy: -47.879 flat angles C4'-P-C4' energy: -48.295 flat angles P-C4'-P energy: -37.854 tors. eta vs tors. theta energy: -69.599 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1040.942003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.942003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.942003 (E_RNA) where: Base-Base interactions energy: -596.682 where: short stacking energy: -246.295 Base-Backbone interact. energy: -2.635 local terms energy: -261.624820 where: bonds (distance) C4'-P energy: -54.994 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -57.405 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -76.313 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -979.912505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.912505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.912505 (E_RNA) where: Base-Base interactions energy: -572.439 where: short stacking energy: -219.286 Base-Backbone interact. energy: -1.857 local terms energy: -225.617139 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -49.813 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -57.519 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -948.166731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.166731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.366731 (E_RNA) where: Base-Base interactions energy: -544.080 where: short stacking energy: -214.564 Base-Backbone interact. energy: -0.594 local terms energy: -230.693093 where: bonds (distance) C4'-P energy: -46.037 bonds (distance) P-C4' energy: -49.262 flat angles C4'-P-C4' energy: -47.455 flat angles P-C4'-P energy: -35.172 tors. eta vs tors. theta energy: -52.768 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -960.544095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.544095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.144095 (E_RNA) where: Base-Base interactions energy: -552.244 where: short stacking energy: -218.052 Base-Backbone interact. energy: -1.360 local terms energy: -230.540887 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -46.099 flat angles C4'-P-C4' energy: -50.314 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -58.369 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -921.409196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.409196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.609196 (E_RNA) where: Base-Base interactions energy: -526.835 where: short stacking energy: -207.647 Base-Backbone interact. energy: -2.390 local terms energy: -219.384408 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -56.192 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -56.494 Dist. restrs. and SS energy: -172.800 (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: 154 Temperature: 1.350000 Total energy: -895.813397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.813397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.413397 (E_RNA) where: Base-Base interactions energy: -500.738 where: short stacking energy: -200.725 Base-Backbone interact. energy: 0.473 local terms energy: -219.147651 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -51.049 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -52.423 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1133.261436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.261436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.061436 (E_RNA) where: Base-Base interactions energy: -659.136 where: short stacking energy: -276.674 Base-Backbone interact. energy: -1.666 local terms energy: -294.260281 where: bonds (distance) C4'-P energy: -57.776 bonds (distance) P-C4' energy: -56.462 flat angles C4'-P-C4' energy: -60.095 flat angles P-C4'-P energy: -35.274 tors. eta vs tors. theta energy: -84.652 Dist. restrs. and SS energy: -178.200 (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: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1087.572306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.572306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.372306 (E_RNA) where: Base-Base interactions energy: -631.254 where: short stacking energy: -246.451 Base-Backbone interact. energy: 0.387 local terms energy: -278.505298 where: bonds (distance) C4'-P energy: -55.437 bonds (distance) P-C4' energy: -57.372 flat angles C4'-P-C4' energy: -57.684 flat angles P-C4'-P energy: -45.425 tors. eta vs tors. theta energy: -62.587 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1061.628893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.628893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.428893 (E_RNA) where: Base-Base interactions energy: -610.568 where: short stacking energy: -246.704 Base-Backbone interact. energy: 0.344 local terms energy: -273.204420 where: bonds (distance) C4'-P energy: -52.401 bonds (distance) P-C4' energy: -54.916 flat angles C4'-P-C4' energy: -58.256 flat angles P-C4'-P energy: -40.238 tors. eta vs tors. theta energy: -67.394 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1060.814505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.814505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.614505 (E_RNA) where: Base-Base interactions energy: -626.459 where: short stacking energy: -248.271 Base-Backbone interact. energy: 2.076 local terms energy: -258.232015 where: bonds (distance) C4'-P energy: -42.762 bonds (distance) P-C4' energy: -56.467 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -44.670 tors. eta vs tors. theta energy: -70.592 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1041.262958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.262958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.862958 (E_RNA) where: Base-Base interactions energy: -625.405 where: short stacking energy: -259.775 Base-Backbone interact. energy: -0.487 local terms energy: -238.971010 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -48.603 flat angles P-C4'-P energy: -37.549 tors. eta vs tors. theta energy: -71.121 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -984.750318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.750318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.550318 (E_RNA) where: Base-Base interactions energy: -563.183 where: short stacking energy: -203.720 Base-Backbone interact. energy: 0.099 local terms energy: -243.465963 where: bonds (distance) C4'-P energy: -54.616 bonds (distance) P-C4' energy: -50.957 flat angles C4'-P-C4' energy: -55.919 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -53.476 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -979.343002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.343002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.943002 (E_RNA) where: Base-Base interactions energy: -570.734 where: short stacking energy: -226.730 Base-Backbone interact. energy: -0.725 local terms energy: -231.484185 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -46.563 flat angles C4'-P-C4' energy: -57.225 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -72.089 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -957.176518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.176518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.776518 (E_RNA) where: Base-Base interactions energy: -543.609 where: short stacking energy: -208.269 Base-Backbone interact. energy: 1.304 local terms energy: -238.472127 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -55.620 flat angles C4'-P-C4' energy: -54.640 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -58.354 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -961.913232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.913232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.513232 (E_RNA) where: Base-Base interactions energy: -570.001 where: short stacking energy: -208.975 Base-Backbone interact. energy: -2.438 local terms energy: -213.074346 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -53.219 Dist. restrs. and SS energy: -176.400 (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: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -867.647126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.647126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.847126 (E_RNA) where: Base-Base interactions energy: -476.575 where: short stacking energy: -182.779 Base-Backbone interact. energy: -1.483 local terms energy: -216.789009 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -49.290 flat angles C4'-P-C4' energy: -49.113 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -44.214 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1132.016361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.016361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.016361 (E_RNA) where: Base-Base interactions energy: -646.406 where: short stacking energy: -282.615 Base-Backbone interact. energy: 0.096 local terms energy: -305.706481 where: bonds (distance) C4'-P energy: -52.363 bonds (distance) P-C4' energy: -60.504 flat angles C4'-P-C4' energy: -65.193 flat angles P-C4'-P energy: -46.538 tors. eta vs tors. theta energy: -81.109 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1081.138075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.138075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.138075 (E_RNA) where: Base-Base interactions energy: -633.122 where: short stacking energy: -244.069 Base-Backbone interact. energy: -0.871 local terms energy: -267.145003 where: bonds (distance) C4'-P energy: -44.662 bonds (distance) P-C4' energy: -54.407 flat angles C4'-P-C4' energy: -58.839 flat angles P-C4'-P energy: -43.736 tors. eta vs tors. theta energy: -65.500 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1097.421790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.421790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.221790 (E_RNA) where: Base-Base interactions energy: -646.939 where: short stacking energy: -267.633 Base-Backbone interact. energy: -1.536 local terms energy: -270.747326 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -52.399 flat angles C4'-P-C4' energy: -64.378 flat angles P-C4'-P energy: -38.456 tors. eta vs tors. theta energy: -69.453 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1059.309549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.309549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.109549 (E_RNA) where: Base-Base interactions energy: -602.364 where: short stacking energy: -242.581 Base-Backbone interact. energy: -1.080 local terms energy: -277.665006 where: bonds (distance) C4'-P energy: -58.163 bonds (distance) P-C4' energy: -58.841 flat angles C4'-P-C4' energy: -55.389 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -72.806 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1024.884862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.884862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.884862 (E_RNA) where: Base-Base interactions energy: -590.079 where: short stacking energy: -240.206 Base-Backbone interact. energy: -0.353 local terms energy: -254.452624 where: bonds (distance) C4'-P energy: -53.256 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -58.512 flat angles P-C4'-P energy: -36.314 tors. eta vs tors. theta energy: -62.857 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -994.081463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.081463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.081463 (E_RNA) where: Base-Base interactions energy: -579.100 where: short stacking energy: -213.928 Base-Backbone interact. energy: 1.264 local terms energy: -236.245637 where: bonds (distance) C4'-P energy: -47.244 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -46.360 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -61.639 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -953.675399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.675399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.275399 (E_RNA) where: Base-Base interactions energy: -554.170 where: short stacking energy: -218.283 Base-Backbone interact. energy: 1.081 local terms energy: -224.186039 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -41.241 flat angles C4'-P-C4' energy: -54.451 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -60.356 Dist. restrs. and SS energy: -176.400 (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: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -965.861100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.861100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.461100 (E_RNA) where: Base-Base interactions energy: -541.796 where: short stacking energy: -219.000 Base-Backbone interact. energy: -0.208 local terms energy: -247.458033 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -56.149 flat angles C4'-P-C4' energy: -56.750 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -56.064 Dist. restrs. and SS energy: -176.400 (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: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -891.362354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.362354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.762354 (E_RNA) where: Base-Base interactions energy: -508.267 where: short stacking energy: -192.748 Base-Backbone interact. energy: 2.270 local terms energy: -210.765584 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -46.253 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -53.559 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -893.585632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.585632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.185632 (E_RNA) where: Base-Base interactions energy: -524.927 where: short stacking energy: -205.787 Base-Backbone interact. energy: 2.093 local terms energy: -194.351660 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -51.427 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -41.295 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1144.552604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.552604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.152604 (E_RNA) where: Base-Base interactions energy: -669.967 where: short stacking energy: -281.640 Base-Backbone interact. energy: -0.710 local terms energy: -297.475837 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -57.903 flat angles C4'-P-C4' energy: -61.493 flat angles P-C4'-P energy: -47.044 tors. eta vs tors. theta energy: -83.099 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1094.208691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.208691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.608691 (E_RNA) where: Base-Base interactions energy: -644.415 where: short stacking energy: -260.441 Base-Backbone interact. energy: -0.660 local terms energy: -274.533143 where: bonds (distance) C4'-P energy: -49.126 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -67.362 flat angles P-C4'-P energy: -40.830 tors. eta vs tors. theta energy: -67.826 Dist. restrs. and SS energy: -174.600 (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: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1061.777392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.777392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.777392 (E_RNA) where: Base-Base interactions energy: -610.911 where: short stacking energy: -238.329 Base-Backbone interact. energy: -2.226 local terms energy: -268.639679 where: bonds (distance) C4'-P energy: -53.735 bonds (distance) P-C4' energy: -55.890 flat angles C4'-P-C4' energy: -55.012 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -68.633 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1072.668970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.668970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.468970 (E_RNA) where: Base-Base interactions energy: -624.460 where: short stacking energy: -250.865 Base-Backbone interact. energy: -0.214 local terms energy: -269.795350 where: bonds (distance) C4'-P energy: -46.666 bonds (distance) P-C4' energy: -48.608 flat angles C4'-P-C4' energy: -61.593 flat angles P-C4'-P energy: -40.614 tors. eta vs tors. theta energy: -72.314 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1040.159407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.159407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.959407 (E_RNA) where: Base-Base interactions energy: -615.813 where: short stacking energy: -238.988 Base-Backbone interact. energy: 0.892 local terms energy: -247.037715 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -49.263 flat angles C4'-P-C4' energy: -51.106 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -67.482 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -993.168056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.168056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.968056 (E_RNA) where: Base-Base interactions energy: -569.306 where: short stacking energy: -213.292 Base-Backbone interact. energy: -0.032 local terms energy: -245.629994 where: bonds (distance) C4'-P energy: -59.426 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -54.803 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -52.710 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -970.053016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.053016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.653016 (E_RNA) where: Base-Base interactions energy: -536.098 where: short stacking energy: -209.333 Base-Backbone interact. energy: 3.624 local terms energy: -261.178979 where: bonds (distance) C4'-P energy: -57.644 bonds (distance) P-C4' energy: -52.191 flat angles C4'-P-C4' energy: -54.645 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -66.736 Dist. restrs. and SS energy: -176.400 (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: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -929.650495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.650495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.450495 (E_RNA) where: Base-Base interactions energy: -545.290 where: short stacking energy: -214.102 Base-Backbone interact. energy: 1.313 local terms energy: -207.473568 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -55.311 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -941.373928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.373928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.173928 (E_RNA) where: Base-Base interactions energy: -529.550 where: short stacking energy: -186.104 Base-Backbone interact. energy: -2.052 local terms energy: -231.571470 where: bonds (distance) C4'-P energy: -43.764 bonds (distance) P-C4' energy: -45.251 flat angles C4'-P-C4' energy: -54.947 flat angles P-C4'-P energy: -36.707 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -875.673626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.673626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.673626 (E_RNA) where: Base-Base interactions energy: -497.004 where: short stacking energy: -183.073 Base-Backbone interact. energy: 1.126 local terms energy: -208.796407 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -53.126 flat angles C4'-P-C4' energy: -39.611 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1139.287543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.287543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.087543 (E_RNA) where: Base-Base interactions energy: -664.974 where: short stacking energy: -280.108 Base-Backbone interact. energy: 0.340 local terms energy: -296.453673 where: bonds (distance) C4'-P energy: -50.577 bonds (distance) P-C4' energy: -55.834 flat angles C4'-P-C4' energy: -61.811 flat angles P-C4'-P energy: -41.158 tors. eta vs tors. theta energy: -87.073 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1097.629470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.629470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.429470 (E_RNA) where: Base-Base interactions energy: -639.043 where: short stacking energy: -270.642 Base-Backbone interact. energy: -0.520 local terms energy: -279.866644 where: bonds (distance) C4'-P energy: -56.231 bonds (distance) P-C4' energy: -53.122 flat angles C4'-P-C4' energy: -58.668 flat angles P-C4'-P energy: -40.305 tors. eta vs tors. theta energy: -71.541 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1065.959902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.959902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.559902 (E_RNA) where: Base-Base interactions energy: -622.619 where: short stacking energy: -263.442 Base-Backbone interact. energy: -1.072 local terms energy: -265.868943 where: bonds (distance) C4'-P energy: -49.684 bonds (distance) P-C4' energy: -53.569 flat angles C4'-P-C4' energy: -56.645 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -71.766 Dist. restrs. and SS energy: -176.400 (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: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1063.560237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.560237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.560237 (E_RNA) where: Base-Base interactions energy: -617.069 where: short stacking energy: -233.980 Base-Backbone interact. energy: 0.468 local terms energy: -266.959024 where: bonds (distance) C4'-P energy: -50.265 bonds (distance) P-C4' energy: -59.152 flat angles C4'-P-C4' energy: -56.167 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -66.716 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1022.476307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.476307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.076307 (E_RNA) where: Base-Base interactions energy: -594.182 where: short stacking energy: -231.433 Base-Backbone interact. energy: -1.307 local terms energy: -250.586956 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -53.041 flat angles C4'-P-C4' energy: -59.157 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -62.543 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1017.069499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.069499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.869499 (E_RNA) where: Base-Base interactions energy: -590.970 where: short stacking energy: -247.133 Base-Backbone interact. energy: -0.298 local terms energy: -247.601622 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -43.525 flat angles C4'-P-C4' energy: -60.140 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -67.880 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -969.130902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.130902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.530902 (E_RNA) where: Base-Base interactions energy: -555.899 where: short stacking energy: -212.522 Base-Backbone interact. energy: -0.910 local terms energy: -237.721873 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -46.339 flat angles C4'-P-C4' energy: -58.892 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -57.571 Dist. restrs. and SS energy: -174.600 (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: 158 Temperature: 1.250000 Total energy: -941.751968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.751968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.551968 (E_RNA) where: Base-Base interactions energy: -550.439 where: short stacking energy: -215.030 Base-Backbone interact. energy: -0.630 local terms energy: -221.482817 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -59.944 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -53.783 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -906.955523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.955523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.555523 (E_RNA) where: Base-Base interactions energy: -510.451 where: short stacking energy: -198.075 Base-Backbone interact. energy: -1.111 local terms energy: -218.993065 where: bonds (distance) C4'-P energy: -53.619 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -892.119100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.119100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.919100 (E_RNA) where: Base-Base interactions energy: -491.117 where: short stacking energy: -180.622 Base-Backbone interact. energy: -1.507 local terms energy: -221.295610 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -53.025 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -52.410 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1146.941898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.941898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.741898 (E_RNA) where: Base-Base interactions energy: -674.544 where: short stacking energy: -267.862 Base-Backbone interact. energy: -1.732 local terms energy: -292.466307 where: bonds (distance) C4'-P energy: -59.887 bonds (distance) P-C4' energy: -54.434 flat angles C4'-P-C4' energy: -58.609 flat angles P-C4'-P energy: -40.284 tors. eta vs tors. theta energy: -79.251 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1094.433518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.433518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.233518 (E_RNA) where: Base-Base interactions energy: -643.367 where: short stacking energy: -266.073 Base-Backbone interact. energy: 0.662 local terms energy: -273.529009 where: bonds (distance) C4'-P energy: -45.254 bonds (distance) P-C4' energy: -50.851 flat angles C4'-P-C4' energy: -62.535 flat angles P-C4'-P energy: -42.289 tors. eta vs tors. theta energy: -72.601 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1080.458992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.458992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.458992 (E_RNA) where: Base-Base interactions energy: -630.230 where: short stacking energy: -255.148 Base-Backbone interact. energy: 0.482 local terms energy: -270.711576 where: bonds (distance) C4'-P energy: -54.964 bonds (distance) P-C4' energy: -48.059 flat angles C4'-P-C4' energy: -54.575 flat angles P-C4'-P energy: -39.672 tors. eta vs tors. theta energy: -73.441 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1009.116602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.116602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.316602 (E_RNA) where: Base-Base interactions energy: -571.028 where: short stacking energy: -241.699 Base-Backbone interact. energy: -0.515 local terms energy: -264.773648 where: bonds (distance) C4'-P energy: -53.481 bonds (distance) P-C4' energy: -57.893 flat angles C4'-P-C4' energy: -53.590 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1025.121494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.121494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.921494 (E_RNA) where: Base-Base interactions energy: -587.227 where: short stacking energy: -229.183 Base-Backbone interact. energy: -0.850 local terms energy: -258.845201 where: bonds (distance) C4'-P energy: -52.275 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -60.973 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -71.182 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1026.089577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.089577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.489577 (E_RNA) where: Base-Base interactions energy: -591.243 where: short stacking energy: -232.858 Base-Backbone interact. energy: -0.756 local terms energy: -259.490578 where: bonds (distance) C4'-P energy: -47.697 bonds (distance) P-C4' energy: -47.421 flat angles C4'-P-C4' energy: -54.120 flat angles P-C4'-P energy: -41.786 tors. eta vs tors. theta energy: -68.467 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -975.622087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.622087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.222087 (E_RNA) where: Base-Base interactions energy: -573.171 where: short stacking energy: -218.345 Base-Backbone interact. energy: -0.386 local terms energy: -225.665369 where: bonds (distance) C4'-P energy: -44.103 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -59.310 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -55.336 Dist. restrs. and SS energy: -176.400 (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: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -937.323942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.323942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.723942 (E_RNA) where: Base-Base interactions energy: -534.792 where: short stacking energy: -209.703 Base-Backbone interact. energy: -0.532 local terms energy: -227.399801 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -55.434 flat angles C4'-P-C4' energy: -48.620 flat angles P-C4'-P energy: -35.391 tors. eta vs tors. theta energy: -55.998 Dist. restrs. and SS energy: -174.600 (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: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -919.277966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.277966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.077966 (E_RNA) where: Base-Base interactions energy: -537.380 where: short stacking energy: -197.934 Base-Backbone interact. energy: 4.736 local terms energy: -208.434219 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -50.064 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -896.265342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.265342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.865342 (E_RNA) where: Base-Base interactions energy: -525.512 where: short stacking energy: -197.206 Base-Backbone interact. energy: -0.716 local terms energy: -202.637640 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -49.458 flat angles P-C4'-P energy: -38.095 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1139.336644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.336644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.936644 (E_RNA) where: Base-Base interactions energy: -668.921 where: short stacking energy: -269.758 Base-Backbone interact. energy: -0.520 local terms energy: -293.495809 where: bonds (distance) C4'-P energy: -55.840 bonds (distance) P-C4' energy: -57.335 flat angles C4'-P-C4' energy: -55.104 flat angles P-C4'-P energy: -46.511 tors. eta vs tors. theta energy: -78.706 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1095.651495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.651495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.451495 (E_RNA) where: Base-Base interactions energy: -645.294 where: short stacking energy: -254.020 Base-Backbone interact. energy: -0.856 local terms energy: -271.301654 where: bonds (distance) C4'-P energy: -49.533 bonds (distance) P-C4' energy: -47.718 flat angles C4'-P-C4' energy: -64.405 flat angles P-C4'-P energy: -41.251 tors. eta vs tors. theta energy: -68.394 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1092.242365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.242365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.242365 (E_RNA) where: Base-Base interactions energy: -633.668 where: short stacking energy: -269.351 Base-Backbone interact. energy: -0.632 local terms energy: -277.942016 where: bonds (distance) C4'-P energy: -48.789 bonds (distance) P-C4' energy: -54.575 flat angles C4'-P-C4' energy: -57.309 flat angles P-C4'-P energy: -41.283 tors. eta vs tors. theta energy: -75.985 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1040.223898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.223898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.023898 (E_RNA) where: Base-Base interactions energy: -603.781 where: short stacking energy: -237.594 Base-Backbone interact. energy: -2.318 local terms energy: -255.925329 where: bonds (distance) C4'-P energy: -48.916 bonds (distance) P-C4' energy: -48.730 flat angles C4'-P-C4' energy: -59.023 flat angles P-C4'-P energy: -37.469 tors. eta vs tors. theta energy: -61.787 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1036.522907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.522907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.922907 (E_RNA) where: Base-Base interactions energy: -587.125 where: short stacking energy: -243.206 Base-Backbone interact. energy: -0.783 local terms energy: -274.015553 where: bonds (distance) C4'-P energy: -53.561 bonds (distance) P-C4' energy: -50.193 flat angles C4'-P-C4' energy: -56.812 flat angles P-C4'-P energy: -38.990 tors. eta vs tors. theta energy: -74.460 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1017.472291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.472291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.272291 (E_RNA) where: Base-Base interactions energy: -570.764 where: short stacking energy: -223.988 Base-Backbone interact. energy: -0.858 local terms energy: -267.650356 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -55.441 flat angles C4'-P-C4' energy: -53.803 flat angles P-C4'-P energy: -46.176 tors. eta vs tors. theta energy: -67.681 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -981.094789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.094789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.294789 (E_RNA) where: Base-Base interactions energy: -557.226 where: short stacking energy: -217.918 Base-Backbone interact. energy: -1.651 local terms energy: -249.418364 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -55.278 flat angles P-C4'-P energy: -39.732 tors. eta vs tors. theta energy: -68.972 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -948.762718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.762718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.762718 (E_RNA) where: Base-Base interactions energy: -546.781 where: short stacking energy: -215.358 Base-Backbone interact. energy: 1.536 local terms energy: -232.518372 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -50.147 flat angles C4'-P-C4' energy: -46.664 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -59.947 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -908.348724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.348724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.748724 (E_RNA) where: Base-Base interactions energy: -527.279 where: short stacking energy: -192.141 Base-Backbone interact. energy: 0.017 local terms energy: -206.487655 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -41.033 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: -174.600 (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: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -899.159231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.159231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.559231 (E_RNA) where: Base-Base interactions energy: -511.424 where: short stacking energy: -194.715 Base-Backbone interact. energy: -1.486 local terms energy: -211.649927 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -48.760 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -51.982 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1145.108712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.108712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.708712 (E_RNA) where: Base-Base interactions energy: -663.607 where: short stacking energy: -276.255 Base-Backbone interact. energy: -1.071 local terms energy: -304.030493 where: bonds (distance) C4'-P energy: -57.177 bonds (distance) P-C4' energy: -56.206 flat angles C4'-P-C4' energy: -65.527 flat angles P-C4'-P energy: -46.857 tors. eta vs tors. theta energy: -78.264 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1090.858529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.858529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.858529 (E_RNA) where: Base-Base interactions energy: -631.329 where: short stacking energy: -259.782 Base-Backbone interact. energy: 0.135 local terms energy: -279.664117 where: bonds (distance) C4'-P energy: -49.730 bonds (distance) P-C4' energy: -54.904 flat angles C4'-P-C4' energy: -65.623 flat angles P-C4'-P energy: -38.515 tors. eta vs tors. theta energy: -70.892 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1078.639888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.639888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.439888 (E_RNA) where: Base-Base interactions energy: -634.994 where: short stacking energy: -252.759 Base-Backbone interact. energy: 0.473 local terms energy: -265.918405 where: bonds (distance) C4'-P energy: -45.531 bonds (distance) P-C4' energy: -58.364 flat angles C4'-P-C4' energy: -51.215 flat angles P-C4'-P energy: -39.748 tors. eta vs tors. theta energy: -71.061 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1019.140002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.140002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.540002 (E_RNA) where: Base-Base interactions energy: -591.342 where: short stacking energy: -223.075 Base-Backbone interact. energy: -0.140 local terms energy: -253.058026 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -62.335 flat angles P-C4'-P energy: -38.252 tors. eta vs tors. theta energy: -54.581 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1048.574944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.574944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.374944 (E_RNA) where: Base-Base interactions energy: -614.454 where: short stacking energy: -243.818 Base-Backbone interact. energy: 0.162 local terms energy: -256.082364 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -47.089 flat angles C4'-P-C4' energy: -56.100 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -77.271 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1013.045802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.045802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.245802 (E_RNA) where: Base-Base interactions energy: -589.957 where: short stacking energy: -242.812 Base-Backbone interact. energy: -0.787 local terms energy: -249.502235 where: bonds (distance) C4'-P energy: -41.459 bonds (distance) P-C4' energy: -47.919 flat angles C4'-P-C4' energy: -55.351 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -71.897 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -955.677141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.677141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.077141 (E_RNA) where: Base-Base interactions energy: -543.147 where: short stacking energy: -211.983 Base-Backbone interact. energy: -0.503 local terms energy: -237.426632 where: bonds (distance) C4'-P energy: -48.830 bonds (distance) P-C4' energy: -51.283 flat angles C4'-P-C4' energy: -50.938 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -62.630 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -923.299499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.299499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.899499 (E_RNA) where: Base-Base interactions energy: -529.870 where: short stacking energy: -191.124 Base-Backbone interact. energy: -1.224 local terms energy: -215.806274 where: bonds (distance) C4'-P energy: -49.588 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -46.845 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -43.785 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -911.072374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.072374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.072374 (E_RNA) where: Base-Base interactions energy: -534.597 where: short stacking energy: -206.876 Base-Backbone interact. energy: -1.535 local terms energy: -203.939545 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -46.731 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -55.612 Dist. restrs. and SS energy: -171.000 (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: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -895.058115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.058115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.658115 (E_RNA) where: Base-Base interactions energy: -494.786 where: short stacking energy: -194.759 Base-Backbone interact. energy: -0.202 local terms energy: -232.671049 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -49.665 flat angles C4'-P-C4' energy: -61.852 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -54.053 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1130.164933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.164933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.764933 (E_RNA) where: Base-Base interactions energy: -666.302 where: short stacking energy: -263.300 Base-Backbone interact. energy: 1.230 local terms energy: -288.693164 where: bonds (distance) C4'-P energy: -58.467 bonds (distance) P-C4' energy: -56.750 flat angles C4'-P-C4' energy: -61.256 flat angles P-C4'-P energy: -40.414 tors. eta vs tors. theta energy: -71.807 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1088.057583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.057583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.857583 (E_RNA) where: Base-Base interactions energy: -635.221 where: short stacking energy: -260.329 Base-Backbone interact. energy: -1.012 local terms energy: -273.624879 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -66.008 flat angles P-C4'-P energy: -40.052 tors. eta vs tors. theta energy: -71.912 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1078.297623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.297623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.897623 (E_RNA) where: Base-Base interactions energy: -643.814 where: short stacking energy: -265.367 Base-Backbone interact. energy: -0.389 local terms energy: -257.695073 where: bonds (distance) C4'-P energy: -49.377 bonds (distance) P-C4' energy: -37.556 flat angles C4'-P-C4' energy: -56.639 flat angles P-C4'-P energy: -39.181 tors. eta vs tors. theta energy: -74.942 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1017.778222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.778222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.578222 (E_RNA) where: Base-Base interactions energy: -596.677 where: short stacking energy: -225.963 Base-Backbone interact. energy: -1.038 local terms energy: -241.863394 where: bonds (distance) C4'-P energy: -49.161 bonds (distance) P-C4' energy: -56.256 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -60.512 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1041.059680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.059680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.659680 (E_RNA) where: Base-Base interactions energy: -600.416 where: short stacking energy: -247.070 Base-Backbone interact. energy: -0.996 local terms energy: -263.247692 where: bonds (distance) C4'-P energy: -51.559 bonds (distance) P-C4' energy: -48.889 flat angles C4'-P-C4' energy: -49.217 flat angles P-C4'-P energy: -39.197 tors. eta vs tors. theta energy: -74.387 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1008.561783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.561783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.561783 (E_RNA) where: Base-Base interactions energy: -581.938 where: short stacking energy: -243.779 Base-Backbone interact. energy: -0.315 local terms energy: -246.308439 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -39.505 flat angles C4'-P-C4' energy: -62.806 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -64.371 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -975.953320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.953320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.153320 (E_RNA) where: Base-Base interactions energy: -553.845 where: short stacking energy: -218.728 Base-Backbone interact. energy: -0.599 local terms energy: -248.709087 where: bonds (distance) C4'-P energy: -48.302 bonds (distance) P-C4' energy: -41.222 flat angles C4'-P-C4' energy: -54.721 flat angles P-C4'-P energy: -37.128 tors. eta vs tors. theta energy: -67.336 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -945.305896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.305896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.105896 (E_RNA) where: Base-Base interactions energy: -538.586 where: short stacking energy: -198.878 Base-Backbone interact. energy: -1.876 local terms energy: -226.644021 where: bonds (distance) C4'-P energy: -43.572 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -53.377 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -902.357194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.357194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.957194 (E_RNA) where: Base-Base interactions energy: -504.740 where: short stacking energy: -201.834 Base-Backbone interact. energy: -1.489 local terms energy: -219.729057 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -55.585 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -881.605270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.605270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.205270 (E_RNA) where: Base-Base interactions energy: -496.373 where: short stacking energy: -184.505 Base-Backbone interact. energy: 1.758 local terms energy: -210.589981 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -55.483 flat angles C4'-P-C4' energy: -51.298 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1116.524206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.524206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.924206 (E_RNA) where: Base-Base interactions energy: -657.655 where: short stacking energy: -272.071 Base-Backbone interact. energy: 0.844 local terms energy: -285.113295 where: bonds (distance) C4'-P energy: -54.984 bonds (distance) P-C4' energy: -54.149 flat angles C4'-P-C4' energy: -60.289 flat angles P-C4'-P energy: -35.796 tors. eta vs tors. theta energy: -79.895 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1104.145022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.145022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.945022 (E_RNA) where: Base-Base interactions energy: -643.509 where: short stacking energy: -265.244 Base-Backbone interact. energy: -0.261 local terms energy: -282.174832 where: bonds (distance) C4'-P energy: -50.838 bonds (distance) P-C4' energy: -52.751 flat angles C4'-P-C4' energy: -57.253 flat angles P-C4'-P energy: -43.436 tors. eta vs tors. theta energy: -77.897 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1072.586642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.586642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.586642 (E_RNA) where: Base-Base interactions energy: -604.310 where: short stacking energy: -246.240 Base-Backbone interact. energy: -2.141 local terms energy: -286.135785 where: bonds (distance) C4'-P energy: -49.518 bonds (distance) P-C4' energy: -55.394 flat angles C4'-P-C4' energy: -61.797 flat angles P-C4'-P energy: -46.767 tors. eta vs tors. theta energy: -72.660 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1065.396575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.396575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.396575 (E_RNA) where: Base-Base interactions energy: -624.884 where: short stacking energy: -248.502 Base-Backbone interact. energy: -0.352 local terms energy: -260.160985 where: bonds (distance) C4'-P energy: -53.176 bonds (distance) P-C4' energy: -47.908 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -38.675 tors. eta vs tors. theta energy: -74.271 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1001.978910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.978910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.378910 (E_RNA) where: Base-Base interactions energy: -582.505 where: short stacking energy: -227.994 Base-Backbone interact. energy: -1.704 local terms energy: -243.169725 where: bonds (distance) C4'-P energy: -36.150 bonds (distance) P-C4' energy: -51.052 flat angles C4'-P-C4' energy: -55.339 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -68.394 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -996.517231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.517231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.117231 (E_RNA) where: Base-Base interactions energy: -576.180 where: short stacking energy: -222.722 Base-Backbone interact. energy: -1.130 local terms energy: -242.807764 where: bonds (distance) C4'-P energy: -48.622 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -51.002 flat angles P-C4'-P energy: -36.557 tors. eta vs tors. theta energy: -66.341 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -982.673581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.673581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.073581 (E_RNA) where: Base-Base interactions energy: -568.823 where: short stacking energy: -229.427 Base-Backbone interact. energy: -1.041 local terms energy: -238.209633 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -50.787 flat angles C4'-P-C4' energy: -52.052 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -62.854 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -931.537619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.537619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.737619 (E_RNA) where: Base-Base interactions energy: -528.565 where: short stacking energy: -211.443 Base-Backbone interact. energy: -1.974 local terms energy: -228.198285 where: bonds (distance) C4'-P energy: -51.881 bonds (distance) P-C4' energy: -46.037 flat angles C4'-P-C4' energy: -50.000 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -893.258753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.258753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.658753 (E_RNA) where: Base-Base interactions energy: -495.353 where: short stacking energy: -189.141 Base-Backbone interact. energy: 1.400 local terms energy: -224.705899 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -53.806 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -891.245601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.245601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.445601 (E_RNA) where: Base-Base interactions energy: -493.518 where: short stacking energy: -177.696 Base-Backbone interact. energy: 0.947 local terms energy: -225.875393 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -58.605 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1114.626187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.626187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.426187 (E_RNA) where: Base-Base interactions energy: -640.815 where: short stacking energy: -248.152 Base-Backbone interact. energy: 0.715 local terms energy: -296.326291 where: bonds (distance) C4'-P energy: -54.699 bonds (distance) P-C4' energy: -63.947 flat angles C4'-P-C4' energy: -64.187 flat angles P-C4'-P energy: -39.571 tors. eta vs tors. theta energy: -73.923 Dist. restrs. and SS energy: -178.200 (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: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1098.495698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.495698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.295698 (E_RNA) where: Base-Base interactions energy: -632.242 where: short stacking energy: -266.385 Base-Backbone interact. energy: -0.882 local terms energy: -287.171505 where: bonds (distance) C4'-P energy: -51.201 bonds (distance) P-C4' energy: -58.811 flat angles C4'-P-C4' energy: -59.558 flat angles P-C4'-P energy: -37.476 tors. eta vs tors. theta energy: -80.126 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1092.163028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.163028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.963028 (E_RNA) where: Base-Base interactions energy: -629.600 where: short stacking energy: -263.993 Base-Backbone interact. energy: -0.611 local terms energy: -283.752192 where: bonds (distance) C4'-P energy: -49.497 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -58.947 flat angles P-C4'-P energy: -44.146 tors. eta vs tors. theta energy: -82.024 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1057.176811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.176811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.576811 (E_RNA) where: Base-Base interactions energy: -631.811 where: short stacking energy: -252.634 Base-Backbone interact. energy: 0.309 local terms energy: -251.074755 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -55.916 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -71.485 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1004.764154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.764154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.764154 (E_RNA) where: Base-Base interactions energy: -563.319 where: short stacking energy: -226.355 Base-Backbone interact. energy: -2.135 local terms energy: -259.310236 where: bonds (distance) C4'-P energy: -52.380 bonds (distance) P-C4' energy: -50.936 flat angles C4'-P-C4' energy: -59.091 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -59.182 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1018.821945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.821945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.621945 (E_RNA) where: Base-Base interactions energy: -597.194 where: short stacking energy: -232.573 Base-Backbone interact. energy: -0.601 local terms energy: -242.827599 where: bonds (distance) C4'-P energy: -35.818 bonds (distance) P-C4' energy: -47.811 flat angles C4'-P-C4' energy: -55.639 flat angles P-C4'-P energy: -41.212 tors. eta vs tors. theta energy: -62.349 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -974.936047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.936047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.936047 (E_RNA) where: Base-Base interactions energy: -562.093 where: short stacking energy: -222.561 Base-Backbone interact. energy: -1.605 local terms energy: -231.238043 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -47.015 flat angles C4'-P-C4' energy: -54.168 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -56.698 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -945.179843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.179843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.579843 (E_RNA) where: Base-Base interactions energy: -550.546 where: short stacking energy: -205.908 Base-Backbone interact. energy: 3.744 local terms energy: -223.777640 where: bonds (distance) C4'-P energy: -42.588 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -51.577 flat angles P-C4'-P energy: -38.961 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: -174.600 (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: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -926.409736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.409736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.809736 (E_RNA) where: Base-Base interactions energy: -509.338 where: short stacking energy: -203.748 Base-Backbone interact. energy: -1.382 local terms energy: -241.090275 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -51.839 flat angles C4'-P-C4' energy: -52.239 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -61.091 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -861.595426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.595426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.995426 (E_RNA) where: Base-Base interactions energy: -495.171 where: short stacking energy: -185.267 Base-Backbone interact. energy: 0.338 local terms energy: -192.162129 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -42.120 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1111.533952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.533952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.333952 (E_RNA) where: Base-Base interactions energy: -651.485 where: short stacking energy: -261.344 Base-Backbone interact. energy: -0.311 local terms energy: -281.537849 where: bonds (distance) C4'-P energy: -48.291 bonds (distance) P-C4' energy: -54.860 flat angles C4'-P-C4' energy: -60.654 flat angles P-C4'-P energy: -44.985 tors. eta vs tors. theta energy: -72.748 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1119.216037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.216037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.216037 (E_RNA) where: Base-Base interactions energy: -658.067 where: short stacking energy: -262.470 Base-Backbone interact. energy: 2.241 local terms energy: -283.390762 where: bonds (distance) C4'-P energy: -48.926 bonds (distance) P-C4' energy: -53.496 flat angles C4'-P-C4' energy: -57.680 flat angles P-C4'-P energy: -46.935 tors. eta vs tors. theta energy: -76.354 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1096.789775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.789775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.389775 (E_RNA) where: Base-Base interactions energy: -636.030 where: short stacking energy: -248.975 Base-Backbone interact. energy: 0.366 local terms energy: -284.725032 where: bonds (distance) C4'-P energy: -57.371 bonds (distance) P-C4' energy: -56.454 flat angles C4'-P-C4' energy: -49.516 flat angles P-C4'-P energy: -43.215 tors. eta vs tors. theta energy: -78.169 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1079.052817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.052817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.852817 (E_RNA) where: Base-Base interactions energy: -614.198 where: short stacking energy: -240.231 Base-Backbone interact. energy: -1.870 local terms energy: -284.785215 where: bonds (distance) C4'-P energy: -61.409 bonds (distance) P-C4' energy: -59.665 flat angles C4'-P-C4' energy: -56.804 flat angles P-C4'-P energy: -37.903 tors. eta vs tors. theta energy: -69.005 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1018.409738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.409738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.209738 (E_RNA) where: Base-Base interactions energy: -580.704 where: short stacking energy: -238.228 Base-Backbone interact. energy: -0.692 local terms energy: -258.814372 where: bonds (distance) C4'-P energy: -50.973 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -62.408 flat angles P-C4'-P energy: -34.969 tors. eta vs tors. theta energy: -68.176 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1029.529947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.529947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.329947 (E_RNA) where: Base-Base interactions energy: -604.727 where: short stacking energy: -233.507 Base-Backbone interact. energy: -1.110 local terms energy: -245.493181 where: bonds (distance) C4'-P energy: -50.200 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -49.282 flat angles P-C4'-P energy: -33.150 tors. eta vs tors. theta energy: -66.311 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -964.452821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.452821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.652821 (E_RNA) where: Base-Base interactions energy: -556.462 where: short stacking energy: -219.766 Base-Backbone interact. energy: 0.995 local terms energy: -236.185236 where: bonds (distance) C4'-P energy: -50.967 bonds (distance) P-C4' energy: -46.499 flat angles C4'-P-C4' energy: -53.057 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -52.054 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -930.385702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.385702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.385702 (E_RNA) where: Base-Base interactions energy: -512.122 where: short stacking energy: -202.818 Base-Backbone interact. energy: 3.220 local terms energy: -241.483421 where: bonds (distance) C4'-P energy: -54.090 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -49.261 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -60.834 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -909.671909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.671909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.071909 (E_RNA) where: Base-Base interactions energy: -519.392 where: short stacking energy: -182.453 Base-Backbone interact. energy: -0.803 local terms energy: -214.876711 where: bonds (distance) C4'-P energy: -40.370 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -52.654 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -891.939487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.939487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.339487 (E_RNA) where: Base-Base interactions energy: -514.233 where: short stacking energy: -188.954 Base-Backbone interact. energy: 0.111 local terms energy: -203.217853 where: bonds (distance) C4'-P energy: -48.574 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1128.354052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.354052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.354052 (E_RNA) where: Base-Base interactions energy: -662.568 where: short stacking energy: -260.829 Base-Backbone interact. energy: -1.070 local terms energy: -284.716141 where: bonds (distance) C4'-P energy: -52.475 bonds (distance) P-C4' energy: -58.797 flat angles C4'-P-C4' energy: -61.557 flat angles P-C4'-P energy: -37.204 tors. eta vs tors. theta energy: -74.683 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1105.372376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.372376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.372376 (E_RNA) where: Base-Base interactions energy: -644.129 where: short stacking energy: -261.749 Base-Backbone interact. energy: -2.347 local terms energy: -278.896530 where: bonds (distance) C4'-P energy: -49.504 bonds (distance) P-C4' energy: -52.632 flat angles C4'-P-C4' energy: -59.721 flat angles P-C4'-P energy: -46.540 tors. eta vs tors. theta energy: -70.500 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1088.200731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.200731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.200731 (E_RNA) where: Base-Base interactions energy: -640.750 where: short stacking energy: -257.084 Base-Backbone interact. energy: -1.233 local terms energy: -266.218302 where: bonds (distance) C4'-P energy: -47.188 bonds (distance) P-C4' energy: -56.413 flat angles C4'-P-C4' energy: -56.478 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -77.950 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1075.206470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.206470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.806470 (E_RNA) where: Base-Base interactions energy: -630.972 where: short stacking energy: -243.463 Base-Backbone interact. energy: -0.385 local terms energy: -267.448626 where: bonds (distance) C4'-P energy: -49.273 bonds (distance) P-C4' energy: -54.962 flat angles C4'-P-C4' energy: -53.900 flat angles P-C4'-P energy: -40.567 tors. eta vs tors. theta energy: -68.745 Dist. restrs. and SS energy: -176.400 (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: 166 Temperature: 1.100000 Total energy: -1023.259836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.259836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.059836 (E_RNA) where: Base-Base interactions energy: -603.456 where: short stacking energy: -236.143 Base-Backbone interact. energy: 0.806 local terms energy: -242.409941 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -51.499 flat angles C4'-P-C4' energy: -61.461 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -66.421 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1008.954709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.954709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.754709 (E_RNA) where: Base-Base interactions energy: -579.850 where: short stacking energy: -229.874 Base-Backbone interact. energy: 0.392 local terms energy: -251.297449 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -51.942 flat angles C4'-P-C4' energy: -47.174 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -71.512 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -973.615736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.615736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.615736 (E_RNA) where: Base-Base interactions energy: -570.580 where: short stacking energy: -211.783 Base-Backbone interact. energy: 0.807 local terms energy: -223.842128 where: bonds (distance) C4'-P energy: -41.280 bonds (distance) P-C4' energy: -53.346 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -65.928 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -940.470026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.470026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.670026 (E_RNA) where: Base-Base interactions energy: -541.834 where: short stacking energy: -228.151 Base-Backbone interact. energy: -0.684 local terms energy: -225.151962 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -45.811 flat angles C4'-P-C4' energy: -55.537 flat angles P-C4'-P energy: -40.559 tors. eta vs tors. theta energy: -58.739 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -911.107975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.107975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.307975 (E_RNA) where: Base-Base interactions energy: -537.643 where: short stacking energy: -202.763 Base-Backbone interact. energy: -2.815 local terms energy: -197.850047 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -45.756 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -56.602 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -889.453458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.453458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.853458 (E_RNA) where: Base-Base interactions energy: -495.115 where: short stacking energy: -162.187 Base-Backbone interact. energy: -0.491 local terms energy: -219.246735 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -57.708 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1119.907917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.907917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.707917 (E_RNA) where: Base-Base interactions energy: -664.019 where: short stacking energy: -268.282 Base-Backbone interact. energy: 0.143 local terms energy: -277.831794 where: bonds (distance) C4'-P energy: -50.473 bonds (distance) P-C4' energy: -51.793 flat angles C4'-P-C4' energy: -61.539 flat angles P-C4'-P energy: -39.164 tors. eta vs tors. theta energy: -74.863 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1109.838325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.838325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.638325 (E_RNA) where: Base-Base interactions energy: -662.315 where: short stacking energy: -263.104 Base-Backbone interact. energy: -1.260 local terms energy: -268.063334 where: bonds (distance) C4'-P energy: -46.918 bonds (distance) P-C4' energy: -53.520 flat angles C4'-P-C4' energy: -56.906 flat angles P-C4'-P energy: -34.799 tors. eta vs tors. theta energy: -75.920 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1078.487037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.487037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.087037 (E_RNA) where: Base-Base interactions energy: -616.716 where: short stacking energy: -253.045 Base-Backbone interact. energy: -0.257 local terms energy: -285.114605 where: bonds (distance) C4'-P energy: -51.497 bonds (distance) P-C4' energy: -60.968 flat angles C4'-P-C4' energy: -61.724 flat angles P-C4'-P energy: -36.071 tors. eta vs tors. theta energy: -74.855 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1068.109295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.109295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.909295 (E_RNA) where: Base-Base interactions energy: -638.136 where: short stacking energy: -246.232 Base-Backbone interact. energy: -1.957 local terms energy: -249.816408 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -49.170 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -67.573 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1039.090696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.090696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.690696 (E_RNA) where: Base-Base interactions energy: -622.649 where: short stacking energy: -244.703 Base-Backbone interact. energy: -0.300 local terms energy: -239.741210 where: bonds (distance) C4'-P energy: -47.968 bonds (distance) P-C4' energy: -37.484 flat angles C4'-P-C4' energy: -49.916 flat angles P-C4'-P energy: -35.493 tors. eta vs tors. theta energy: -68.880 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1014.979911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.979911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.979911 (E_RNA) where: Base-Base interactions energy: -574.550 where: short stacking energy: -240.419 Base-Backbone interact. energy: 0.389 local terms energy: -260.819348 where: bonds (distance) C4'-P energy: -51.140 bonds (distance) P-C4' energy: -54.031 flat angles C4'-P-C4' energy: -48.306 flat angles P-C4'-P energy: -36.196 tors. eta vs tors. theta energy: -71.146 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -983.750918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.750918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.150918 (E_RNA) where: Base-Base interactions energy: -564.815 where: short stacking energy: -215.404 Base-Backbone interact. energy: 0.954 local terms energy: -245.289831 where: bonds (distance) C4'-P energy: -51.639 bonds (distance) P-C4' energy: -50.184 flat angles C4'-P-C4' energy: -45.743 flat angles P-C4'-P energy: -40.370 tors. eta vs tors. theta energy: -57.353 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -945.062572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.062572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.062572 (E_RNA) where: Base-Base interactions energy: -525.616 where: short stacking energy: -197.170 Base-Backbone interact. energy: -2.324 local terms energy: -237.122825 where: bonds (distance) C4'-P energy: -47.762 bonds (distance) P-C4' energy: -51.018 flat angles C4'-P-C4' energy: -52.131 flat angles P-C4'-P energy: -35.724 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -909.315698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.315698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.315698 (E_RNA) where: Base-Base interactions energy: -515.507 where: short stacking energy: -182.809 Base-Backbone interact. energy: -0.054 local terms energy: -213.755644 where: bonds (distance) C4'-P energy: -32.319 bonds (distance) P-C4' energy: -44.410 flat angles C4'-P-C4' energy: -51.686 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -54.171 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -904.839174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.839174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.439174 (E_RNA) where: Base-Base interactions energy: -507.002 where: short stacking energy: -191.888 Base-Backbone interact. energy: 3.210 local terms energy: -224.647703 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -46.007 flat angles C4'-P-C4' energy: -51.677 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -58.412 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1125.309438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.309438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.309438 (E_RNA) where: Base-Base interactions energy: -659.244 where: short stacking energy: -263.512 Base-Backbone interact. energy: -0.073 local terms energy: -285.992763 where: bonds (distance) C4'-P energy: -51.553 bonds (distance) P-C4' energy: -55.103 flat angles C4'-P-C4' energy: -61.603 flat angles P-C4'-P energy: -40.964 tors. eta vs tors. theta energy: -76.770 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1100.436854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.436854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.236854 (E_RNA) where: Base-Base interactions energy: -629.186 where: short stacking energy: -246.321 Base-Backbone interact. energy: -2.023 local terms energy: -291.027532 where: bonds (distance) C4'-P energy: -56.674 bonds (distance) P-C4' energy: -60.577 flat angles C4'-P-C4' energy: -63.783 flat angles P-C4'-P energy: -36.222 tors. eta vs tors. theta energy: -73.773 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1090.015094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.015094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.615094 (E_RNA) where: Base-Base interactions energy: -633.813 where: short stacking energy: -255.446 Base-Backbone interact. energy: -0.195 local terms energy: -279.607185 where: bonds (distance) C4'-P energy: -50.757 bonds (distance) P-C4' energy: -55.615 flat angles C4'-P-C4' energy: -55.536 flat angles P-C4'-P energy: -39.308 tors. eta vs tors. theta energy: -78.390 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1051.260940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.260940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.260940 (E_RNA) where: Base-Base interactions energy: -615.301 where: short stacking energy: -240.195 Base-Backbone interact. energy: -0.353 local terms energy: -255.606713 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -56.560 flat angles C4'-P-C4' energy: -53.617 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -68.028 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1035.171570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.171570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.571570 (E_RNA) where: Base-Base interactions energy: -603.839 where: short stacking energy: -228.464 Base-Backbone interact. energy: -1.734 local terms energy: -254.998983 where: bonds (distance) C4'-P energy: -51.527 bonds (distance) P-C4' energy: -51.760 flat angles C4'-P-C4' energy: -55.562 flat angles P-C4'-P energy: -36.914 tors. eta vs tors. theta energy: -59.235 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1000.609904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.609904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.409904 (E_RNA) where: Base-Base interactions energy: -560.412 where: short stacking energy: -215.379 Base-Backbone interact. energy: 1.368 local terms energy: -263.365900 where: bonds (distance) C4'-P energy: -39.687 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -63.376 flat angles P-C4'-P energy: -44.072 tors. eta vs tors. theta energy: -71.454 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -984.219328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.219328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.819328 (E_RNA) where: Base-Base interactions energy: -560.631 where: short stacking energy: -211.172 Base-Backbone interact. energy: 6.011 local terms energy: -253.199028 where: bonds (distance) C4'-P energy: -53.407 bonds (distance) P-C4' energy: -56.736 flat angles C4'-P-C4' energy: -51.665 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -60.269 Dist. restrs. and SS energy: -176.400 (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: 168 Temperature: 1.250000 Total energy: -919.862836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.862836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.862836 (E_RNA) where: Base-Base interactions energy: -527.537 where: short stacking energy: -185.435 Base-Backbone interact. energy: 0.892 local terms energy: -213.217657 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -53.794 flat angles C4'-P-C4' energy: -51.188 flat angles P-C4'-P energy: -35.113 tors. eta vs tors. theta energy: -41.377 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -922.869679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.869679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.269679 (E_RNA) where: Base-Base interactions energy: -516.043 where: short stacking energy: -203.845 Base-Backbone interact. energy: 2.192 local terms energy: -234.418938 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -55.653 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -41.573 tors. eta vs tors. theta energy: -52.556 Dist. restrs. and SS energy: -174.600 (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: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -896.416495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.416495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.216495 (E_RNA) where: Base-Base interactions energy: -517.377 where: short stacking energy: -178.688 Base-Backbone interact. energy: -0.972 local terms energy: -199.867604 where: bonds (distance) C4'-P energy: -34.078 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -48.383 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1132.530974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.530974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.130974 (E_RNA) where: Base-Base interactions energy: -675.812 where: short stacking energy: -272.128 Base-Backbone interact. energy: -0.254 local terms energy: -280.065227 where: bonds (distance) C4'-P energy: -56.252 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -64.394 flat angles P-C4'-P energy: -40.294 tors. eta vs tors. theta energy: -73.145 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1111.727006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.727006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.327006 (E_RNA) where: Base-Base interactions energy: -655.328 where: short stacking energy: -268.696 Base-Backbone interact. energy: -0.355 local terms energy: -279.643738 where: bonds (distance) C4'-P energy: -54.010 bonds (distance) P-C4' energy: -60.193 flat angles C4'-P-C4' energy: -59.646 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -77.765 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1066.102378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.102378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.702378 (E_RNA) where: Base-Base interactions energy: -611.142 where: short stacking energy: -260.077 Base-Backbone interact. energy: 1.177 local terms energy: -279.737792 where: bonds (distance) C4'-P energy: -52.701 bonds (distance) P-C4' energy: -54.099 flat angles C4'-P-C4' energy: -61.544 flat angles P-C4'-P energy: -36.850 tors. eta vs tors. theta energy: -74.544 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1074.881673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.881673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.681673 (E_RNA) where: Base-Base interactions energy: -639.148 where: short stacking energy: -249.749 Base-Backbone interact. energy: -0.251 local terms energy: -257.282336 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -53.223 flat angles C4'-P-C4' energy: -56.167 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -70.152 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1061.170705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.170705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.370705 (E_RNA) where: Base-Base interactions energy: -623.434 where: short stacking energy: -252.182 Base-Backbone interact. energy: 1.359 local terms energy: -266.295668 where: bonds (distance) C4'-P energy: -46.025 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -56.481 flat angles P-C4'-P energy: -43.317 tors. eta vs tors. theta energy: -77.417 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1017.887783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.887783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.287783 (E_RNA) where: Base-Base interactions energy: -593.874 where: short stacking energy: -233.584 Base-Backbone interact. energy: -1.961 local terms energy: -247.453094 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -39.241 tors. eta vs tors. theta energy: -68.915 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -977.298578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.298578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.298578 (E_RNA) where: Base-Base interactions energy: -566.743 where: short stacking energy: -225.502 Base-Backbone interact. energy: -0.886 local terms energy: -238.670100 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -51.150 flat angles C4'-P-C4' energy: -51.710 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -67.184 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -971.192362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.192362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.392362 (E_RNA) where: Base-Base interactions energy: -540.267 where: short stacking energy: -220.696 Base-Backbone interact. energy: -0.175 local terms energy: -257.950022 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -57.144 flat angles P-C4'-P energy: -39.924 tors. eta vs tors. theta energy: -69.603 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -940.813127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.813127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.813127 (E_RNA) where: Base-Base interactions energy: -556.367 where: short stacking energy: -205.848 Base-Backbone interact. energy: -0.944 local terms energy: -203.502245 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -33.273 tors. eta vs tors. theta energy: -54.369 Dist. restrs. and SS energy: -180.000 (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: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -902.980358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.980358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.780358 (E_RNA) where: Base-Base interactions energy: -511.984 where: short stacking energy: -204.079 Base-Backbone interact. energy: 0.639 local terms energy: -213.435732 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -47.269 tors. eta vs tors. theta energy: -55.266 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1105.731389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.731389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.531389 (E_RNA) where: Base-Base interactions energy: -656.215 where: short stacking energy: -247.334 Base-Backbone interact. energy: -0.273 local terms energy: -271.043796 where: bonds (distance) C4'-P energy: -51.510 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -55.702 flat angles P-C4'-P energy: -43.752 tors. eta vs tors. theta energy: -71.909 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1094.118663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.118663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.318663 (E_RNA) where: Base-Base interactions energy: -645.126 where: short stacking energy: -276.762 Base-Backbone interact. energy: -1.034 local terms energy: -275.158054 where: bonds (distance) C4'-P energy: -59.485 bonds (distance) P-C4' energy: -52.904 flat angles C4'-P-C4' energy: -53.574 flat angles P-C4'-P energy: -38.556 tors. eta vs tors. theta energy: -70.639 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1089.473849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.473849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.073849 (E_RNA) where: Base-Base interactions energy: -647.100 where: short stacking energy: -249.455 Base-Backbone interact. energy: -1.457 local terms energy: -264.517484 where: bonds (distance) C4'-P energy: -53.363 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -52.024 flat angles P-C4'-P energy: -41.157 tors. eta vs tors. theta energy: -70.211 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1049.854008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.854008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.854008 (E_RNA) where: Base-Base interactions energy: -613.484 where: short stacking energy: -243.624 Base-Backbone interact. energy: -0.803 local terms energy: -255.566367 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -51.796 flat angles C4'-P-C4' energy: -51.046 flat angles P-C4'-P energy: -35.324 tors. eta vs tors. theta energy: -75.118 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1026.075742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.075742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.075742 (E_RNA) where: Base-Base interactions energy: -590.624 where: short stacking energy: -239.584 Base-Backbone interact. energy: 0.324 local terms energy: -255.776076 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -56.950 flat angles P-C4'-P energy: -46.147 tors. eta vs tors. theta energy: -66.860 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1025.227344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.227344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.027344 (E_RNA) where: Base-Base interactions energy: -598.599 where: short stacking energy: -236.471 Base-Backbone interact. energy: 1.296 local terms energy: -249.725129 where: bonds (distance) C4'-P energy: -53.882 bonds (distance) P-C4' energy: -49.333 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -64.174 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -977.406830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.406830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.406830 (E_RNA) where: Base-Base interactions energy: -550.357 where: short stacking energy: -209.466 Base-Backbone interact. energy: 8.507 local terms energy: -255.556975 where: bonds (distance) C4'-P energy: -50.177 bonds (distance) P-C4' energy: -62.993 flat angles C4'-P-C4' energy: -49.036 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -58.543 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -957.163746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.163746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.763746 (E_RNA) where: Base-Base interactions energy: -541.355 where: short stacking energy: -222.881 Base-Backbone interact. energy: -1.670 local terms energy: -246.738762 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -51.570 flat angles C4'-P-C4' energy: -56.110 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -63.689 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -925.926370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.926370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.126370 (E_RNA) where: Base-Base interactions energy: -550.612 where: short stacking energy: -202.302 Base-Backbone interact. energy: 0.731 local terms energy: -203.245118 where: bonds (distance) C4'-P energy: -57.690 bonds (distance) P-C4' energy: -34.982 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: -172.800 (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: 170 Temperature: 1.350000 Total energy: -859.554466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.554466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.954466 (E_RNA) where: Base-Base interactions energy: -508.593 where: short stacking energy: -201.996 Base-Backbone interact. energy: -1.038 local terms energy: -184.322942 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -49.812 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -45.207 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1111.717842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.717842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.517842 (E_RNA) where: Base-Base interactions energy: -657.888 where: short stacking energy: -253.314 Base-Backbone interact. energy: -0.747 local terms energy: -274.883019 where: bonds (distance) C4'-P energy: -49.279 bonds (distance) P-C4' energy: -61.967 flat angles C4'-P-C4' energy: -56.261 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -76.557 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1105.638955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.638955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.238955 (E_RNA) where: Base-Base interactions energy: -648.552 where: short stacking energy: -255.688 Base-Backbone interact. energy: 0.412 local terms energy: -281.098252 where: bonds (distance) C4'-P energy: -52.079 bonds (distance) P-C4' energy: -54.895 flat angles C4'-P-C4' energy: -58.174 flat angles P-C4'-P energy: -38.122 tors. eta vs tors. theta energy: -77.829 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1100.623003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.623003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.423003 (E_RNA) where: Base-Base interactions energy: -643.734 where: short stacking energy: -253.798 Base-Backbone interact. energy: -1.780 local terms energy: -276.908752 where: bonds (distance) C4'-P energy: -55.440 bonds (distance) P-C4' energy: -51.574 flat angles C4'-P-C4' energy: -53.144 flat angles P-C4'-P energy: -42.185 tors. eta vs tors. theta energy: -74.566 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1072.458935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.458935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.058935 (E_RNA) where: Base-Base interactions energy: -631.984 where: short stacking energy: -245.094 Base-Backbone interact. energy: -0.417 local terms energy: -263.657542 where: bonds (distance) C4'-P energy: -54.460 bonds (distance) P-C4' energy: -50.819 flat angles C4'-P-C4' energy: -60.421 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -67.405 Dist. restrs. and SS energy: -176.400 (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: 171 Temperature: 1.100000 Total energy: -1020.274146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.274146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.874146 (E_RNA) where: Base-Base interactions energy: -599.369 where: short stacking energy: -232.140 Base-Backbone interact. energy: -1.277 local terms energy: -243.228266 where: bonds (distance) C4'-P energy: -37.918 bonds (distance) P-C4' energy: -60.438 flat angles C4'-P-C4' energy: -50.159 flat angles P-C4'-P energy: -35.634 tors. eta vs tors. theta energy: -59.078 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1034.448383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.448383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.448383 (E_RNA) where: Base-Base interactions energy: -588.316 where: short stacking energy: -253.478 Base-Backbone interact. energy: -0.636 local terms energy: -265.495983 where: bonds (distance) C4'-P energy: -60.916 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -54.816 flat angles P-C4'-P energy: -35.768 tors. eta vs tors. theta energy: -68.546 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -956.243341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.243341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.843341 (E_RNA) where: Base-Base interactions energy: -553.286 where: short stacking energy: -221.546 Base-Backbone interact. energy: 0.173 local terms energy: -226.730296 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -47.335 flat angles C4'-P-C4' energy: -44.812 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -57.525 Dist. restrs. and SS energy: -176.400 (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: 171 Temperature: 1.250000 Total energy: -954.037203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.037203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.037203 (E_RNA) where: Base-Base interactions energy: -532.913 where: short stacking energy: -208.867 Base-Backbone interact. energy: -1.718 local terms energy: -239.406515 where: bonds (distance) C4'-P energy: -54.474 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -54.084 flat angles P-C4'-P energy: -30.213 tors. eta vs tors. theta energy: -57.712 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -905.581100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.581100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.181100 (E_RNA) where: Base-Base interactions energy: -488.726 where: short stacking energy: -196.528 Base-Backbone interact. energy: 1.758 local terms energy: -242.212945 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -49.960 flat angles C4'-P-C4' energy: -52.166 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: -56.714 Dist. restrs. and SS energy: -176.400 (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: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -861.903835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.903835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.103835 (E_RNA) where: Base-Base interactions energy: -494.211 where: short stacking energy: -194.891 Base-Backbone interact. energy: -0.607 local terms energy: -203.286226 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -48.493 flat angles P-C4'-P energy: -36.274 tors. eta vs tors. theta energy: -40.810 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1120.847062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.847062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.847062 (E_RNA) where: Base-Base interactions energy: -651.462 where: short stacking energy: -258.327 Base-Backbone interact. energy: -0.734 local terms energy: -288.650623 where: bonds (distance) C4'-P energy: -54.103 bonds (distance) P-C4' energy: -55.148 flat angles C4'-P-C4' energy: -61.226 flat angles P-C4'-P energy: -43.295 tors. eta vs tors. theta energy: -74.878 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1096.572214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.572214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.572214 (E_RNA) where: Base-Base interactions energy: -639.116 where: short stacking energy: -264.861 Base-Backbone interact. energy: -1.744 local terms energy: -275.712444 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -59.503 flat angles P-C4'-P energy: -43.902 tors. eta vs tors. theta energy: -74.974 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1077.365269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.365269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.365269 (E_RNA) where: Base-Base interactions energy: -636.233 where: short stacking energy: -246.416 Base-Backbone interact. energy: -1.743 local terms energy: -259.389803 where: bonds (distance) C4'-P energy: -48.986 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -63.122 flat angles P-C4'-P energy: -36.304 tors. eta vs tors. theta energy: -69.758 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1053.384389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.384389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.384389 (E_RNA) where: Base-Base interactions energy: -604.350 where: short stacking energy: -235.371 Base-Backbone interact. energy: -0.684 local terms energy: -268.350480 where: bonds (distance) C4'-P energy: -51.631 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -54.170 flat angles P-C4'-P energy: -42.054 tors. eta vs tors. theta energy: -73.182 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1031.415844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.415844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.215844 (E_RNA) where: Base-Base interactions energy: -583.301 where: short stacking energy: -247.941 Base-Backbone interact. energy: -0.387 local terms energy: -269.528008 where: bonds (distance) C4'-P energy: -44.979 bonds (distance) P-C4' energy: -60.868 flat angles C4'-P-C4' energy: -53.401 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -74.888 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1034.905097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.905097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.105097 (E_RNA) where: Base-Base interactions energy: -591.804 where: short stacking energy: -246.717 Base-Backbone interact. energy: -0.047 local terms energy: -270.253837 where: bonds (distance) C4'-P energy: -58.332 bonds (distance) P-C4' energy: -44.247 flat angles C4'-P-C4' energy: -58.918 flat angles P-C4'-P energy: -35.575 tors. eta vs tors. theta energy: -73.182 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -963.273138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.273138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.273138 (E_RNA) where: Base-Base interactions energy: -549.070 where: short stacking energy: -201.503 Base-Backbone interact. energy: -1.058 local terms energy: -242.145000 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -55.525 flat angles P-C4'-P energy: -40.310 tors. eta vs tors. theta energy: -64.932 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -935.082786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.082786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.282786 (E_RNA) where: Base-Base interactions energy: -554.972 where: short stacking energy: -213.135 Base-Backbone interact. energy: 0.778 local terms energy: -208.088947 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -44.473 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -911.336072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.336072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.336072 (E_RNA) where: Base-Base interactions energy: -498.055 where: short stacking energy: -197.252 Base-Backbone interact. energy: -0.924 local terms energy: -232.357364 where: bonds (distance) C4'-P energy: -53.264 bonds (distance) P-C4' energy: -51.883 flat angles C4'-P-C4' energy: -52.053 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: -180.000 (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: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -870.712370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.712370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.312370 (E_RNA) where: Base-Base interactions energy: -491.277 where: short stacking energy: -194.841 Base-Backbone interact. energy: 3.172 local terms energy: -206.207413 where: bonds (distance) C4'-P energy: -48.189 bonds (distance) P-C4' energy: -40.011 flat angles C4'-P-C4' energy: -44.879 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -40.208 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1116.188649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.188649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.188649 (E_RNA) where: Base-Base interactions energy: -652.296 where: short stacking energy: -255.759 Base-Backbone interact. energy: -0.369 local terms energy: -283.523798 where: bonds (distance) C4'-P energy: -52.982 bonds (distance) P-C4' energy: -51.497 flat angles C4'-P-C4' energy: -61.918 flat angles P-C4'-P energy: -41.734 tors. eta vs tors. theta energy: -75.393 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1104.183256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.183256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.183256 (E_RNA) where: Base-Base interactions energy: -646.002 where: short stacking energy: -252.524 Base-Backbone interact. energy: -1.647 local terms energy: -276.534390 where: bonds (distance) C4'-P energy: -56.264 bonds (distance) P-C4' energy: -48.241 flat angles C4'-P-C4' energy: -61.428 flat angles P-C4'-P energy: -37.381 tors. eta vs tors. theta energy: -73.220 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1080.880433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.880433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.680433 (E_RNA) where: Base-Base interactions energy: -617.955 where: short stacking energy: -269.138 Base-Backbone interact. energy: -2.602 local terms energy: -282.123811 where: bonds (distance) C4'-P energy: -49.717 bonds (distance) P-C4' energy: -48.123 flat angles C4'-P-C4' energy: -61.768 flat angles P-C4'-P energy: -43.554 tors. eta vs tors. theta energy: -78.962 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1040.437574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.437574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.637574 (E_RNA) where: Base-Base interactions energy: -618.981 where: short stacking energy: -251.939 Base-Backbone interact. energy: 0.802 local terms energy: -249.458919 where: bonds (distance) C4'-P energy: -47.970 bonds (distance) P-C4' energy: -51.714 flat angles C4'-P-C4' energy: -58.426 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -66.537 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1045.761807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.761807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.361807 (E_RNA) where: Base-Base interactions energy: -595.473 where: short stacking energy: -253.989 Base-Backbone interact. energy: 0.356 local terms energy: -274.244656 where: bonds (distance) C4'-P energy: -54.772 bonds (distance) P-C4' energy: -48.832 flat angles C4'-P-C4' energy: -61.905 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -73.656 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1002.256057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.256057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.856057 (E_RNA) where: Base-Base interactions energy: -581.036 where: short stacking energy: -230.307 Base-Backbone interact. energy: -1.922 local terms energy: -242.898016 where: bonds (distance) C4'-P energy: -50.375 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -54.974 flat angles P-C4'-P energy: -34.679 tors. eta vs tors. theta energy: -63.282 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -973.457501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.457501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.457501 (E_RNA) where: Base-Base interactions energy: -555.420 where: short stacking energy: -202.443 Base-Backbone interact. energy: -1.510 local terms energy: -236.528033 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -55.087 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -63.295 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -926.182047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.182047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.782047 (E_RNA) where: Base-Base interactions energy: -527.942 where: short stacking energy: -202.729 Base-Backbone interact. energy: -0.724 local terms energy: -221.115713 where: bonds (distance) C4'-P energy: -49.022 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -40.865 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -56.851 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -928.630020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.630020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.030020 (E_RNA) where: Base-Base interactions energy: -553.347 where: short stacking energy: -200.680 Base-Backbone interact. energy: -0.845 local terms energy: -199.837990 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -46.007 flat angles C4'-P-C4' energy: -40.757 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: -174.600 (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: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -885.906228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.906228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.306228 (E_RNA) where: Base-Base interactions energy: -497.886 where: short stacking energy: -187.187 Base-Backbone interact. energy: -0.220 local terms energy: -213.200401 where: bonds (distance) C4'-P energy: -51.712 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -39.870 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -43.017 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1128.301386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.301386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.301386 (E_RNA) where: Base-Base interactions energy: -659.904 where: short stacking energy: -262.340 Base-Backbone interact. energy: -0.157 local terms energy: -288.240876 where: bonds (distance) C4'-P energy: -52.487 bonds (distance) P-C4' energy: -54.485 flat angles C4'-P-C4' energy: -63.777 flat angles P-C4'-P energy: -42.194 tors. eta vs tors. theta energy: -75.298 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1127.298369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.298369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.098369 (E_RNA) where: Base-Base interactions energy: -659.022 where: short stacking energy: -263.825 Base-Backbone interact. energy: -0.657 local terms energy: -289.419539 where: bonds (distance) C4'-P energy: -54.066 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -64.729 flat angles P-C4'-P energy: -48.033 tors. eta vs tors. theta energy: -75.645 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1066.166068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.166068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.966068 (E_RNA) where: Base-Base interactions energy: -609.308 where: short stacking energy: -237.593 Base-Backbone interact. energy: -1.416 local terms energy: -277.242048 where: bonds (distance) C4'-P energy: -55.819 bonds (distance) P-C4' energy: -53.473 flat angles C4'-P-C4' energy: -54.855 flat angles P-C4'-P energy: -39.763 tors. eta vs tors. theta energy: -73.332 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1051.623367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.623367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.623367 (E_RNA) where: Base-Base interactions energy: -604.894 where: short stacking energy: -239.552 Base-Backbone interact. energy: -0.334 local terms energy: -266.395392 where: bonds (distance) C4'-P energy: -51.492 bonds (distance) P-C4' energy: -50.273 flat angles C4'-P-C4' energy: -56.331 flat angles P-C4'-P energy: -37.788 tors. eta vs tors. theta energy: -70.512 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1034.984135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.984135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.384135 (E_RNA) where: Base-Base interactions energy: -615.397 where: short stacking energy: -238.159 Base-Backbone interact. energy: -0.680 local terms energy: -244.307176 where: bonds (distance) C4'-P energy: -49.685 bonds (distance) P-C4' energy: -37.930 flat angles C4'-P-C4' energy: -55.138 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -70.907 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -987.324645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.324645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.324645 (E_RNA) where: Base-Base interactions energy: -560.764 where: short stacking energy: -225.433 Base-Backbone interact. energy: -1.649 local terms energy: -244.912107 where: bonds (distance) C4'-P energy: -51.700 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -47.914 flat angles P-C4'-P energy: -38.240 tors. eta vs tors. theta energy: -67.558 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -987.850485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.850485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.850485 (E_RNA) where: Base-Base interactions energy: -581.651 where: short stacking energy: -225.816 Base-Backbone interact. energy: -0.511 local terms energy: -225.688039 where: bonds (distance) C4'-P energy: -43.679 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -56.163 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -59.227 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -940.711723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.711723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.911723 (E_RNA) where: Base-Base interactions energy: -530.804 where: short stacking energy: -207.186 Base-Backbone interact. energy: -0.422 local terms energy: -236.685263 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -63.778 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -898.872490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.872490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.472490 (E_RNA) where: Base-Base interactions energy: -513.015 where: short stacking energy: -193.239 Base-Backbone interact. energy: -1.887 local terms energy: -207.570832 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -48.294 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -44.546 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -904.757744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.757744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.557744 (E_RNA) where: Base-Base interactions energy: -515.468 where: short stacking energy: -187.474 Base-Backbone interact. energy: 3.671 local terms energy: -214.760292 where: bonds (distance) C4'-P energy: -51.706 bonds (distance) P-C4' energy: -49.505 flat angles C4'-P-C4' energy: -40.068 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1126.318261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.318261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.318261 (E_RNA) where: Base-Base interactions energy: -655.615 where: short stacking energy: -268.655 Base-Backbone interact. energy: -1.287 local terms energy: -289.415704 where: bonds (distance) C4'-P energy: -51.401 bonds (distance) P-C4' energy: -60.573 flat angles C4'-P-C4' energy: -58.234 flat angles P-C4'-P energy: -39.926 tors. eta vs tors. theta energy: -79.281 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1125.511235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.511235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.311235 (E_RNA) where: Base-Base interactions energy: -660.182 where: short stacking energy: -259.957 Base-Backbone interact. energy: -0.532 local terms energy: -286.597264 where: bonds (distance) C4'-P energy: -59.866 bonds (distance) P-C4' energy: -55.384 flat angles C4'-P-C4' energy: -57.880 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -80.357 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1060.995377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.995377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.795377 (E_RNA) where: Base-Base interactions energy: -599.595 where: short stacking energy: -250.117 Base-Backbone interact. energy: -0.112 local terms energy: -283.087614 where: bonds (distance) C4'-P energy: -51.721 bonds (distance) P-C4' energy: -53.146 flat angles C4'-P-C4' energy: -64.530 flat angles P-C4'-P energy: -41.746 tors. eta vs tors. theta energy: -71.944 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1072.564876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.564876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.164876 (E_RNA) where: Base-Base interactions energy: -608.974 where: short stacking energy: -240.345 Base-Backbone interact. energy: -0.622 local terms energy: -286.568978 where: bonds (distance) C4'-P energy: -50.455 bonds (distance) P-C4' energy: -54.773 flat angles C4'-P-C4' energy: -58.999 flat angles P-C4'-P energy: -47.709 tors. eta vs tors. theta energy: -74.633 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1036.868806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.868806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.668806 (E_RNA) where: Base-Base interactions energy: -624.510 where: short stacking energy: -245.724 Base-Backbone interact. energy: 1.248 local terms energy: -235.406560 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -55.069 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -64.606 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1013.917087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.917087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.517087 (E_RNA) where: Base-Base interactions energy: -589.162 where: short stacking energy: -243.440 Base-Backbone interact. energy: 8.759 local terms energy: -257.113287 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -48.993 flat angles C4'-P-C4' energy: -53.309 flat angles P-C4'-P energy: -39.759 tors. eta vs tors. theta energy: -68.012 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -979.156043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.156043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.756043 (E_RNA) where: Base-Base interactions energy: -555.687 where: short stacking energy: -215.624 Base-Backbone interact. energy: -0.121 local terms energy: -246.947410 where: bonds (distance) C4'-P energy: -54.330 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -52.139 flat angles P-C4'-P energy: -35.389 tors. eta vs tors. theta energy: -64.504 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -948.823815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.823815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.023815 (E_RNA) where: Base-Base interactions energy: -547.397 where: short stacking energy: -198.464 Base-Backbone interact. energy: -0.390 local terms energy: -228.236332 where: bonds (distance) C4'-P energy: -45.999 bonds (distance) P-C4' energy: -51.032 flat angles C4'-P-C4' energy: -52.580 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -53.653 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -906.341775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.341775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.941775 (E_RNA) where: Base-Base interactions energy: -508.451 where: short stacking energy: -200.083 Base-Backbone interact. energy: -0.595 local terms energy: -220.895952 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -52.957 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -56.851 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -886.668148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.668148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.868148 (E_RNA) where: Base-Base interactions energy: -506.195 where: short stacking energy: -192.183 Base-Backbone interact. energy: -1.548 local terms energy: -206.125493 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -53.599 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1158.646887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.646887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.646887 (E_RNA) where: Base-Base interactions energy: -696.160 where: short stacking energy: -286.937 Base-Backbone interact. energy: 0.914 local terms energy: -283.401192 where: bonds (distance) C4'-P energy: -49.703 bonds (distance) P-C4' energy: -57.266 flat angles C4'-P-C4' energy: -56.130 flat angles P-C4'-P energy: -40.200 tors. eta vs tors. theta energy: -80.102 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1107.155298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.155298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.755298 (E_RNA) where: Base-Base interactions energy: -647.716 where: short stacking energy: -260.219 Base-Backbone interact. energy: -0.489 local terms energy: -282.550495 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -51.213 flat angles C4'-P-C4' energy: -60.366 flat angles P-C4'-P energy: -42.900 tors. eta vs tors. theta energy: -82.186 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1062.673549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.673549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.673549 (E_RNA) where: Base-Base interactions energy: -622.790 where: short stacking energy: -252.173 Base-Backbone interact. energy: 0.176 local terms energy: -260.059606 where: bonds (distance) C4'-P energy: -47.350 bonds (distance) P-C4' energy: -49.373 flat angles C4'-P-C4' energy: -55.047 flat angles P-C4'-P energy: -36.421 tors. eta vs tors. theta energy: -71.868 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1056.542872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.542872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.342872 (E_RNA) where: Base-Base interactions energy: -615.174 where: short stacking energy: -247.009 Base-Backbone interact. energy: -0.615 local terms energy: -262.553550 where: bonds (distance) C4'-P energy: -50.968 bonds (distance) P-C4' energy: -52.773 flat angles C4'-P-C4' energy: -59.435 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -71.616 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1004.466439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.466439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.666439 (E_RNA) where: Base-Base interactions energy: -574.980 where: short stacking energy: -239.874 Base-Backbone interact. energy: 0.083 local terms energy: -256.769490 where: bonds (distance) C4'-P energy: -46.701 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -55.834 flat angles P-C4'-P energy: -38.209 tors. eta vs tors. theta energy: -70.186 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1029.497721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.497721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.097721 (E_RNA) where: Base-Base interactions energy: -590.248 where: short stacking energy: -234.493 Base-Backbone interact. energy: -0.153 local terms energy: -262.697328 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -49.141 flat angles C4'-P-C4' energy: -58.478 flat angles P-C4'-P energy: -37.531 tors. eta vs tors. theta energy: -73.286 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1005.087641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.087641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.887641 (E_RNA) where: Base-Base interactions energy: -583.766 where: short stacking energy: -243.320 Base-Backbone interact. energy: -1.746 local terms energy: -241.375185 where: bonds (distance) C4'-P energy: -42.146 bonds (distance) P-C4' energy: -46.699 flat angles C4'-P-C4' energy: -46.026 flat angles P-C4'-P energy: -39.169 tors. eta vs tors. theta energy: -67.335 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -952.661896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.661896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.261896 (E_RNA) where: Base-Base interactions energy: -567.483 where: short stacking energy: -205.742 Base-Backbone interact. energy: -2.504 local terms energy: -206.274567 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -48.230 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -51.363 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -951.407003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.407003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.207003 (E_RNA) where: Base-Base interactions energy: -547.205 where: short stacking energy: -200.038 Base-Backbone interact. energy: 0.310 local terms energy: -226.311988 where: bonds (distance) C4'-P energy: -47.197 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -59.165 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -59.685 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -899.506690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.506690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.506690 (E_RNA) where: Base-Base interactions energy: -520.501 where: short stacking energy: -203.668 Base-Backbone interact. energy: 2.943 local terms energy: -201.948712 where: bonds (distance) C4'-P energy: -39.059 bonds (distance) P-C4' energy: -48.919 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -52.306 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1114.761995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.761995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.561995 (E_RNA) where: Base-Base interactions energy: -661.785 where: short stacking energy: -253.031 Base-Backbone interact. energy: 2.391 local terms energy: -277.168116 where: bonds (distance) C4'-P energy: -52.923 bonds (distance) P-C4' energy: -56.320 flat angles C4'-P-C4' energy: -60.993 flat angles P-C4'-P energy: -40.999 tors. eta vs tors. theta energy: -65.933 Dist. restrs. and SS energy: -178.200 (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: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1094.123314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.123314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.123314 (E_RNA) where: Base-Base interactions energy: -631.737 where: short stacking energy: -265.618 Base-Backbone interact. energy: -0.073 local terms energy: -282.313934 where: bonds (distance) C4'-P energy: -55.950 bonds (distance) P-C4' energy: -56.307 flat angles C4'-P-C4' energy: -57.801 flat angles P-C4'-P energy: -36.212 tors. eta vs tors. theta energy: -76.043 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1080.182240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.182240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.982240 (E_RNA) where: Base-Base interactions energy: -618.401 where: short stacking energy: -247.570 Base-Backbone interact. energy: -0.239 local terms energy: -283.342440 where: bonds (distance) C4'-P energy: -55.460 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -62.369 flat angles P-C4'-P energy: -41.296 tors. eta vs tors. theta energy: -78.029 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1051.922890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.922890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.722890 (E_RNA) where: Base-Base interactions energy: -597.610 where: short stacking energy: -245.158 Base-Backbone interact. energy: -0.621 local terms energy: -275.491936 where: bonds (distance) C4'-P energy: -55.802 bonds (distance) P-C4' energy: -54.329 flat angles C4'-P-C4' energy: -56.202 flat angles P-C4'-P energy: -35.951 tors. eta vs tors. theta energy: -73.209 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1006.135309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.135309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.135309 (E_RNA) where: Base-Base interactions energy: -571.070 where: short stacking energy: -235.603 Base-Backbone interact. energy: -1.110 local terms energy: -253.956167 where: bonds (distance) C4'-P energy: -47.952 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -51.297 flat angles P-C4'-P energy: -36.648 tors. eta vs tors. theta energy: -74.595 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1011.833627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.833627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.433627 (E_RNA) where: Base-Base interactions energy: -578.117 where: short stacking energy: -229.965 Base-Backbone interact. energy: -0.368 local terms energy: -256.948726 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -58.043 flat angles C4'-P-C4' energy: -53.826 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -69.762 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -981.511080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.511080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.511080 (E_RNA) where: Base-Base interactions energy: -561.942 where: short stacking energy: -234.712 Base-Backbone interact. energy: -1.138 local terms energy: -238.430565 where: bonds (distance) C4'-P energy: -52.908 bonds (distance) P-C4' energy: -48.689 flat angles C4'-P-C4' energy: -58.252 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -62.211 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -926.678155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.678155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.478155 (E_RNA) where: Base-Base interactions energy: -525.904 where: short stacking energy: -198.698 Base-Backbone interact. energy: 1.561 local terms energy: -224.135627 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -47.465 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -38.971 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -930.373105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.373105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.373105 (E_RNA) where: Base-Base interactions energy: -528.170 where: short stacking energy: -214.363 Base-Backbone interact. energy: -0.941 local terms energy: -230.261939 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -47.633 flat angles C4'-P-C4' energy: -47.954 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -57.704 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -899.828716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.828716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.428716 (E_RNA) where: Base-Base interactions energy: -516.552 where: short stacking energy: -212.682 Base-Backbone interact. energy: -0.214 local terms energy: -206.662803 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -47.032 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -59.752 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1127.645147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.645147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.045147 (E_RNA) where: Base-Base interactions energy: -659.193 where: short stacking energy: -271.397 Base-Backbone interact. energy: -0.388 local terms energy: -293.464206 where: bonds (distance) C4'-P energy: -53.475 bonds (distance) P-C4' energy: -54.457 flat angles C4'-P-C4' energy: -62.739 flat angles P-C4'-P energy: -44.444 tors. eta vs tors. theta energy: -78.349 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1087.699816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.699816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.299816 (E_RNA) where: Base-Base interactions energy: -639.046 where: short stacking energy: -255.092 Base-Backbone interact. energy: -0.540 local terms energy: -271.714057 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -54.874 flat angles C4'-P-C4' energy: -60.949 flat angles P-C4'-P energy: -38.261 tors. eta vs tors. theta energy: -72.665 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1068.066710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.066710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.866710 (E_RNA) where: Base-Base interactions energy: -601.310 where: short stacking energy: -243.584 Base-Backbone interact. energy: -2.280 local terms energy: -286.277384 where: bonds (distance) C4'-P energy: -54.471 bonds (distance) P-C4' energy: -58.309 flat angles C4'-P-C4' energy: -55.932 flat angles P-C4'-P energy: -43.957 tors. eta vs tors. theta energy: -73.608 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1074.898261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.898261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.898261 (E_RNA) where: Base-Base interactions energy: -620.338 where: short stacking energy: -248.360 Base-Backbone interact. energy: -0.245 local terms energy: -274.315071 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -58.497 flat angles C4'-P-C4' energy: -62.875 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -70.432 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1024.547965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.547965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.347965 (E_RNA) where: Base-Base interactions energy: -596.629 where: short stacking energy: -238.898 Base-Backbone interact. energy: -1.719 local terms energy: -248.000584 where: bonds (distance) C4'-P energy: -34.584 bonds (distance) P-C4' energy: -60.125 flat angles C4'-P-C4' energy: -52.205 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -66.622 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1006.480517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.480517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.880517 (E_RNA) where: Base-Base interactions energy: -566.042 where: short stacking energy: -227.517 Base-Backbone interact. energy: -0.683 local terms energy: -265.155452 where: bonds (distance) C4'-P energy: -46.887 bonds (distance) P-C4' energy: -57.217 flat angles C4'-P-C4' energy: -53.801 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -72.399 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -980.507533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.507533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.907533 (E_RNA) where: Base-Base interactions energy: -548.781 where: short stacking energy: -223.743 Base-Backbone interact. energy: 0.688 local terms energy: -257.814259 where: bonds (distance) C4'-P energy: -47.461 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -51.554 flat angles P-C4'-P energy: -41.008 tors. eta vs tors. theta energy: -69.926 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -945.328303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.328303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.128303 (E_RNA) where: Base-Base interactions energy: -558.610 where: short stacking energy: -200.566 Base-Backbone interact. energy: 1.029 local terms energy: -209.547006 where: bonds (distance) C4'-P energy: -43.068 bonds (distance) P-C4' energy: -38.126 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -53.197 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -938.288744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.288744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.088744 (E_RNA) where: Base-Base interactions energy: -531.758 where: short stacking energy: -210.086 Base-Backbone interact. energy: -0.245 local terms energy: -228.085826 where: bonds (distance) C4'-P energy: -48.008 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -39.817 flat angles P-C4'-P energy: -40.056 tors. eta vs tors. theta energy: -59.043 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -910.100395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.100395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.500395 (E_RNA) where: Base-Base interactions energy: -514.615 where: short stacking energy: -205.460 Base-Backbone interact. energy: 0.557 local terms energy: -221.442150 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -34.726 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1130.415468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.415468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.415468 (E_RNA) where: Base-Base interactions energy: -645.892 where: short stacking energy: -266.341 Base-Backbone interact. energy: -0.911 local terms energy: -303.612540 where: bonds (distance) C4'-P energy: -53.541 bonds (distance) P-C4' energy: -57.782 flat angles C4'-P-C4' energy: -70.624 flat angles P-C4'-P energy: -41.988 tors. eta vs tors. theta energy: -79.678 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1087.709911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.709911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.509911 (E_RNA) where: Base-Base interactions energy: -625.284 where: short stacking energy: -257.136 Base-Backbone interact. energy: -0.060 local terms energy: -284.165976 where: bonds (distance) C4'-P energy: -59.318 bonds (distance) P-C4' energy: -48.859 flat angles C4'-P-C4' energy: -62.957 flat angles P-C4'-P energy: -38.291 tors. eta vs tors. theta energy: -74.741 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1097.563559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.563559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.563559 (E_RNA) where: Base-Base interactions energy: -638.249 where: short stacking energy: -254.952 Base-Backbone interact. energy: -0.752 local terms energy: -278.562803 where: bonds (distance) C4'-P energy: -51.361 bonds (distance) P-C4' energy: -55.778 flat angles C4'-P-C4' energy: -56.498 flat angles P-C4'-P energy: -40.746 tors. eta vs tors. theta energy: -74.179 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1051.387880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.387880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.987880 (E_RNA) where: Base-Base interactions energy: -610.498 where: short stacking energy: -248.159 Base-Backbone interact. energy: -0.667 local terms energy: -263.823551 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -58.210 flat angles C4'-P-C4' energy: -60.356 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -76.220 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1067.082516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.082516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.082516 (E_RNA) where: Base-Base interactions energy: -617.955 where: short stacking energy: -251.924 Base-Backbone interact. energy: -0.228 local terms energy: -268.899063 where: bonds (distance) C4'-P energy: -49.155 bonds (distance) P-C4' energy: -60.281 flat angles C4'-P-C4' energy: -58.552 flat angles P-C4'-P energy: -33.179 tors. eta vs tors. theta energy: -67.732 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -996.288018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.288018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.488018 (E_RNA) where: Base-Base interactions energy: -575.826 where: short stacking energy: -223.434 Base-Backbone interact. energy: -1.737 local terms energy: -245.924545 where: bonds (distance) C4'-P energy: -40.823 bonds (distance) P-C4' energy: -51.133 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -39.554 tors. eta vs tors. theta energy: -64.825 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -972.871420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.871420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.071420 (E_RNA) where: Base-Base interactions energy: -546.383 where: short stacking energy: -217.606 Base-Backbone interact. energy: 0.222 local terms energy: -253.910099 where: bonds (distance) C4'-P energy: -51.151 bonds (distance) P-C4' energy: -52.842 flat angles C4'-P-C4' energy: -56.723 flat angles P-C4'-P energy: -38.569 tors. eta vs tors. theta energy: -54.626 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -951.213906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.213906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.013906 (E_RNA) where: Base-Base interactions energy: -563.912 where: short stacking energy: -215.006 Base-Backbone interact. energy: -0.298 local terms energy: -208.803988 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -50.521 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -57.472 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -904.096509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.096509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.696509 (E_RNA) where: Base-Base interactions energy: -512.570 where: short stacking energy: -207.715 Base-Backbone interact. energy: -0.532 local terms energy: -214.594663 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -44.777 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -59.038 Dist. restrs. and SS energy: -176.400 (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: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -890.900666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.900666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.900666 (E_RNA) where: Base-Base interactions energy: -538.673 where: short stacking energy: -205.053 Base-Backbone interact. energy: 2.476 local terms energy: -183.703235 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1125.493039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.493039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.493039 (E_RNA) where: Base-Base interactions energy: -658.072 where: short stacking energy: -270.625 Base-Backbone interact. energy: -0.493 local terms energy: -286.927502 where: bonds (distance) C4'-P energy: -50.074 bonds (distance) P-C4' energy: -52.150 flat angles C4'-P-C4' energy: -64.526 flat angles P-C4'-P energy: -41.520 tors. eta vs tors. theta energy: -78.657 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1104.925219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.925219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.925219 (E_RNA) where: Base-Base interactions energy: -639.338 where: short stacking energy: -265.480 Base-Backbone interact. energy: -0.865 local terms energy: -284.722561 where: bonds (distance) C4'-P energy: -57.746 bonds (distance) P-C4' energy: -59.291 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -40.600 tors. eta vs tors. theta energy: -74.404 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1075.984902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.984902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.584902 (E_RNA) where: Base-Base interactions energy: -633.442 where: short stacking energy: -248.480 Base-Backbone interact. energy: -0.725 local terms energy: -265.417214 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -53.041 flat angles C4'-P-C4' energy: -59.748 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -70.621 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1059.063424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.063424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.863424 (E_RNA) where: Base-Base interactions energy: -613.248 where: short stacking energy: -251.140 Base-Backbone interact. energy: 0.802 local terms energy: -268.417574 where: bonds (distance) C4'-P energy: -56.891 bonds (distance) P-C4' energy: -52.805 flat angles C4'-P-C4' energy: -53.262 flat angles P-C4'-P energy: -38.124 tors. eta vs tors. theta energy: -67.336 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1029.671942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.671942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.271942 (E_RNA) where: Base-Base interactions energy: -587.076 where: short stacking energy: -246.170 Base-Backbone interact. energy: -0.156 local terms energy: -266.039720 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -54.433 flat angles C4'-P-C4' energy: -60.523 flat angles P-C4'-P energy: -37.877 tors. eta vs tors. theta energy: -68.155 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1017.315092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.315092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.115092 (E_RNA) where: Base-Base interactions energy: -583.378 where: short stacking energy: -229.471 Base-Backbone interact. energy: 0.373 local terms energy: -256.110294 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -54.133 flat angles C4'-P-C4' energy: -52.647 flat angles P-C4'-P energy: -39.015 tors. eta vs tors. theta energy: -65.450 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -975.588282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.588282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.388282 (E_RNA) where: Base-Base interactions energy: -550.861 where: short stacking energy: -224.971 Base-Backbone interact. energy: -0.912 local terms energy: -245.614897 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -52.734 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -33.830 tors. eta vs tors. theta energy: -62.548 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -939.597672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.597672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.197672 (E_RNA) where: Base-Base interactions energy: -537.271 where: short stacking energy: -194.762 Base-Backbone interact. energy: -1.388 local terms energy: -224.539260 where: bonds (distance) C4'-P energy: -51.950 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -51.114 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: -176.400 (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: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -929.925259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.925259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.325259 (E_RNA) where: Base-Base interactions energy: -515.829 where: short stacking energy: -206.660 Base-Backbone interact. energy: 1.909 local terms energy: -241.405268 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -57.200 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -39.960 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -916.575787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.575787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.375787 (E_RNA) where: Base-Base interactions energy: -512.141 where: short stacking energy: -210.619 Base-Backbone interact. energy: 2.689 local terms energy: -228.922863 where: bonds (distance) C4'-P energy: -47.663 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -48.351 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -54.879 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1147.166838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.166838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.966838 (E_RNA) where: Base-Base interactions energy: -681.727 where: short stacking energy: -271.463 Base-Backbone interact. energy: -0.290 local terms energy: -286.949776 where: bonds (distance) C4'-P energy: -45.879 bonds (distance) P-C4' energy: -55.107 flat angles C4'-P-C4' energy: -60.881 flat angles P-C4'-P energy: -45.508 tors. eta vs tors. theta energy: -79.574 Dist. restrs. and SS energy: -178.200 (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: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1103.497950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.497950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.497950 (E_RNA) where: Base-Base interactions energy: -634.913 where: short stacking energy: -258.682 Base-Backbone interact. energy: -0.323 local terms energy: -288.261960 where: bonds (distance) C4'-P energy: -49.395 bonds (distance) P-C4' energy: -52.560 flat angles C4'-P-C4' energy: -63.888 flat angles P-C4'-P energy: -47.552 tors. eta vs tors. theta energy: -74.868 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1074.201444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.201444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.601444 (E_RNA) where: Base-Base interactions energy: -639.166 where: short stacking energy: -269.974 Base-Backbone interact. energy: -1.074 local terms energy: -259.361356 where: bonds (distance) C4'-P energy: -52.906 bonds (distance) P-C4' energy: -43.966 flat angles C4'-P-C4' energy: -53.572 flat angles P-C4'-P energy: -40.229 tors. eta vs tors. theta energy: -68.689 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1052.650257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.650257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.450257 (E_RNA) where: Base-Base interactions energy: -605.924 where: short stacking energy: -253.497 Base-Backbone interact. energy: 2.385 local terms energy: -270.911519 where: bonds (distance) C4'-P energy: -50.036 bonds (distance) P-C4' energy: -47.084 flat angles C4'-P-C4' energy: -60.316 flat angles P-C4'-P energy: -44.022 tors. eta vs tors. theta energy: -69.454 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1045.673597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.673597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.073597 (E_RNA) where: Base-Base interactions energy: -601.979 where: short stacking energy: -226.779 Base-Backbone interact. energy: -0.035 local terms energy: -269.059713 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -57.896 flat angles C4'-P-C4' energy: -62.139 flat angles P-C4'-P energy: -36.668 tors. eta vs tors. theta energy: -67.481 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1002.851123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.851123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.851123 (E_RNA) where: Base-Base interactions energy: -581.973 where: short stacking energy: -232.729 Base-Backbone interact. energy: -0.580 local terms energy: -240.298183 where: bonds (distance) C4'-P energy: -45.356 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -52.765 flat angles P-C4'-P energy: -36.607 tors. eta vs tors. theta energy: -68.875 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1008.076840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.076840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.676840 (E_RNA) where: Base-Base interactions energy: -585.133 where: short stacking energy: -238.024 Base-Backbone interact. energy: -1.144 local terms energy: -245.399842 where: bonds (distance) C4'-P energy: -46.985 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -38.994 tors. eta vs tors. theta energy: -67.497 Dist. restrs. and SS energy: -176.400 (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: 181 Temperature: 1.250000 Total energy: -965.810680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.810680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.810680 (E_RNA) where: Base-Base interactions energy: -552.489 where: short stacking energy: -200.891 Base-Backbone interact. energy: -0.322 local terms energy: -232.999599 where: bonds (distance) C4'-P energy: -52.301 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -49.800 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -57.720 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -952.310727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.310727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.310727 (E_RNA) where: Base-Base interactions energy: -554.919 where: short stacking energy: -201.867 Base-Backbone interact. energy: 0.325 local terms energy: -226.716013 where: bonds (distance) C4'-P energy: -44.029 bonds (distance) P-C4' energy: -48.185 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -56.225 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -922.778914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.778914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.578914 (E_RNA) where: Base-Base interactions energy: -502.434 where: short stacking energy: -195.106 Base-Backbone interact. energy: 0.052 local terms energy: -242.196868 where: bonds (distance) C4'-P energy: -48.802 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -59.704 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -57.501 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1137.787680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.787680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.587680 (E_RNA) where: Base-Base interactions energy: -661.928 where: short stacking energy: -274.812 Base-Backbone interact. energy: 0.207 local terms energy: -297.867085 where: bonds (distance) C4'-P energy: -53.440 bonds (distance) P-C4' energy: -59.812 flat angles C4'-P-C4' energy: -63.701 flat angles P-C4'-P energy: -39.898 tors. eta vs tors. theta energy: -81.016 Dist. restrs. and SS energy: -178.200 (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: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1114.812074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.812074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.612074 (E_RNA) where: Base-Base interactions energy: -641.494 where: short stacking energy: -258.769 Base-Backbone interact. energy: -3.101 local terms energy: -292.017128 where: bonds (distance) C4'-P energy: -52.093 bonds (distance) P-C4' energy: -61.984 flat angles C4'-P-C4' energy: -60.840 flat angles P-C4'-P energy: -37.616 tors. eta vs tors. theta energy: -79.484 Dist. restrs. and SS energy: -178.200 (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: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1083.271143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.271143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.871143 (E_RNA) where: Base-Base interactions energy: -630.212 where: short stacking energy: -252.071 Base-Backbone interact. energy: -1.144 local terms energy: -275.514686 where: bonds (distance) C4'-P energy: -54.059 bonds (distance) P-C4' energy: -55.769 flat angles C4'-P-C4' energy: -62.263 flat angles P-C4'-P energy: -37.283 tors. eta vs tors. theta energy: -66.141 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1048.274482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.274482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.274482 (E_RNA) where: Base-Base interactions energy: -599.863 where: short stacking energy: -244.214 Base-Backbone interact. energy: -1.390 local terms energy: -267.021075 where: bonds (distance) C4'-P energy: -56.169 bonds (distance) P-C4' energy: -49.267 flat angles C4'-P-C4' energy: -56.585 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -71.460 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1032.827597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.827597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.427597 (E_RNA) where: Base-Base interactions energy: -599.116 where: short stacking energy: -218.328 Base-Backbone interact. energy: 0.384 local terms energy: -257.695285 where: bonds (distance) C4'-P energy: -48.603 bonds (distance) P-C4' energy: -54.443 flat angles C4'-P-C4' energy: -57.280 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -63.243 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -990.171325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.171325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.971325 (E_RNA) where: Base-Base interactions energy: -553.501 where: short stacking energy: -226.732 Base-Backbone interact. energy: -0.552 local terms energy: -257.918844 where: bonds (distance) C4'-P energy: -53.360 bonds (distance) P-C4' energy: -52.763 flat angles C4'-P-C4' energy: -61.266 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -59.489 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -984.952106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.952106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.152106 (E_RNA) where: Base-Base interactions energy: -554.101 where: short stacking energy: -207.805 Base-Backbone interact. energy: -1.950 local terms energy: -256.101824 where: bonds (distance) C4'-P energy: -50.495 bonds (distance) P-C4' energy: -56.996 flat angles C4'-P-C4' energy: -52.174 flat angles P-C4'-P energy: -41.574 tors. eta vs tors. theta energy: -54.863 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -968.515914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.515914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.315914 (E_RNA) where: Base-Base interactions energy: -546.523 where: short stacking energy: -205.009 Base-Backbone interact. energy: -0.140 local terms energy: -243.652154 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -55.082 flat angles P-C4'-P energy: -38.794 tors. eta vs tors. theta energy: -63.304 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -945.443460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.443460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.843460 (E_RNA) where: Base-Base interactions energy: -540.396 where: short stacking energy: -211.972 Base-Backbone interact. energy: 0.017 local terms energy: -230.464228 where: bonds (distance) C4'-P energy: -35.018 bonds (distance) P-C4' energy: -45.535 flat angles C4'-P-C4' energy: -53.723 flat angles P-C4'-P energy: -40.013 tors. eta vs tors. theta energy: -56.176 Dist. restrs. and SS energy: -174.600 (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: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -914.136195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.136195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.336195 (E_RNA) where: Base-Base interactions energy: -524.986 where: short stacking energy: -211.565 Base-Backbone interact. energy: -1.172 local terms energy: -215.177576 where: bonds (distance) C4'-P energy: -37.585 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -54.970 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -56.420 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1130.060812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.060812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.060812 (E_RNA) where: Base-Base interactions energy: -650.169 where: short stacking energy: -270.452 Base-Backbone interact. energy: -1.048 local terms energy: -298.843562 where: bonds (distance) C4'-P energy: -56.750 bonds (distance) P-C4' energy: -57.377 flat angles C4'-P-C4' energy: -57.632 flat angles P-C4'-P energy: -47.383 tors. eta vs tors. theta energy: -79.702 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1088.589531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.589531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.189531 (E_RNA) where: Base-Base interactions energy: -625.516 where: short stacking energy: -250.961 Base-Backbone interact. energy: 0.460 local terms energy: -287.133626 where: bonds (distance) C4'-P energy: -51.580 bonds (distance) P-C4' energy: -55.748 flat angles C4'-P-C4' energy: -65.735 flat angles P-C4'-P energy: -46.153 tors. eta vs tors. theta energy: -67.919 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1091.638357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.638357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.438357 (E_RNA) where: Base-Base interactions energy: -633.869 where: short stacking energy: -251.386 Base-Backbone interact. energy: 0.658 local terms energy: -280.227391 where: bonds (distance) C4'-P energy: -60.463 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -62.973 flat angles P-C4'-P energy: -40.893 tors. eta vs tors. theta energy: -67.941 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1031.430502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.430502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.430502 (E_RNA) where: Base-Base interactions energy: -599.906 where: short stacking energy: -241.302 Base-Backbone interact. energy: -1.516 local terms energy: -250.008560 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -47.576 flat angles C4'-P-C4' energy: -61.007 flat angles P-C4'-P energy: -35.695 tors. eta vs tors. theta energy: -67.110 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1030.751430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.751430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.151430 (E_RNA) where: Base-Base interactions energy: -593.719 where: short stacking energy: -224.400 Base-Backbone interact. energy: 2.148 local terms energy: -264.580742 where: bonds (distance) C4'-P energy: -48.991 bonds (distance) P-C4' energy: -58.426 flat angles C4'-P-C4' energy: -51.004 flat angles P-C4'-P energy: -41.087 tors. eta vs tors. theta energy: -65.073 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1007.337183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.337183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.937183 (E_RNA) where: Base-Base interactions energy: -610.217 where: short stacking energy: -221.597 Base-Backbone interact. energy: -1.362 local terms energy: -219.358694 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -45.519 flat angles C4'-P-C4' energy: -39.273 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -60.096 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -963.887907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.887907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.087907 (E_RNA) where: Base-Base interactions energy: -541.774 where: short stacking energy: -214.890 Base-Backbone interact. energy: -0.723 local terms energy: -248.590972 where: bonds (distance) C4'-P energy: -56.096 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -49.781 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -68.371 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -969.822655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.822655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.822655 (E_RNA) where: Base-Base interactions energy: -558.844 where: short stacking energy: -217.477 Base-Backbone interact. energy: 1.440 local terms energy: -241.418912 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -58.741 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -59.472 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -953.361782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.361782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.161782 (E_RNA) where: Base-Base interactions energy: -543.884 where: short stacking energy: -217.046 Base-Backbone interact. energy: 0.639 local terms energy: -240.916918 where: bonds (distance) C4'-P energy: -53.500 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -49.818 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -64.913 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -908.869409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.869409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.869409 (E_RNA) where: Base-Base interactions energy: -525.601 where: short stacking energy: -197.691 Base-Backbone interact. energy: -0.788 local terms energy: -220.479971 where: bonds (distance) C4'-P energy: -42.288 bonds (distance) P-C4' energy: -47.472 flat angles C4'-P-C4' energy: -50.739 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1137.094245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.094245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.894245 (E_RNA) where: Base-Base interactions energy: -672.106 where: short stacking energy: -257.108 Base-Backbone interact. energy: -0.615 local terms energy: -286.172900 where: bonds (distance) C4'-P energy: -55.830 bonds (distance) P-C4' energy: -53.219 flat angles C4'-P-C4' energy: -64.467 flat angles P-C4'-P energy: -41.591 tors. eta vs tors. theta energy: -71.065 Dist. restrs. and SS energy: -178.200 (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: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1079.533332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.533332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.333332 (E_RNA) where: Base-Base interactions energy: -631.031 where: short stacking energy: -230.717 Base-Backbone interact. energy: -2.334 local terms energy: -267.967540 where: bonds (distance) C4'-P energy: -48.864 bonds (distance) P-C4' energy: -60.562 flat angles C4'-P-C4' energy: -65.479 flat angles P-C4'-P energy: -38.595 tors. eta vs tors. theta energy: -54.467 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1085.940086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.940086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.940086 (E_RNA) where: Base-Base interactions energy: -610.083 where: short stacking energy: -246.396 Base-Backbone interact. energy: -0.977 local terms energy: -294.879765 where: bonds (distance) C4'-P energy: -56.718 bonds (distance) P-C4' energy: -61.064 flat angles C4'-P-C4' energy: -61.569 flat angles P-C4'-P energy: -41.931 tors. eta vs tors. theta energy: -73.599 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1061.889921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.889921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.889921 (E_RNA) where: Base-Base interactions energy: -611.551 where: short stacking energy: -262.028 Base-Backbone interact. energy: -0.331 local terms energy: -270.008347 where: bonds (distance) C4'-P energy: -46.251 bonds (distance) P-C4' energy: -55.393 flat angles C4'-P-C4' energy: -50.471 flat angles P-C4'-P energy: -37.190 tors. eta vs tors. theta energy: -80.703 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1026.410432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.410432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.210432 (E_RNA) where: Base-Base interactions energy: -583.974 where: short stacking energy: -216.505 Base-Backbone interact. energy: -0.212 local terms energy: -264.024210 where: bonds (distance) C4'-P energy: -47.676 bonds (distance) P-C4' energy: -48.461 flat angles C4'-P-C4' energy: -60.331 flat angles P-C4'-P energy: -41.328 tors. eta vs tors. theta energy: -66.227 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1008.529957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.529957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.129957 (E_RNA) where: Base-Base interactions energy: -578.164 where: short stacking energy: -210.001 Base-Backbone interact. energy: -1.794 local terms energy: -252.172831 where: bonds (distance) C4'-P energy: -52.922 bonds (distance) P-C4' energy: -49.105 flat angles C4'-P-C4' energy: -59.874 flat angles P-C4'-P energy: -32.388 tors. eta vs tors. theta energy: -57.884 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1000.493601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.493601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.293601 (E_RNA) where: Base-Base interactions energy: -594.175 where: short stacking energy: -235.687 Base-Backbone interact. energy: -0.513 local terms energy: -227.605416 where: bonds (distance) C4'-P energy: -34.630 bonds (distance) P-C4' energy: -48.825 flat angles C4'-P-C4' energy: -48.190 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -65.933 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -956.454083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.454083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.254083 (E_RNA) where: Base-Base interactions energy: -554.510 where: short stacking energy: -232.065 Base-Backbone interact. energy: 0.177 local terms energy: -223.921211 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -51.015 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -63.309 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -948.592333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.592333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.192333 (E_RNA) where: Base-Base interactions energy: -544.593 where: short stacking energy: -206.479 Base-Backbone interact. energy: -0.786 local terms energy: -226.813274 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -48.922 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -59.760 Dist. restrs. and SS energy: -176.400 (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: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -886.504255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.504255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.704255 (E_RNA) where: Base-Base interactions energy: -503.329 where: short stacking energy: -189.287 Base-Backbone interact. energy: -0.289 local terms energy: -210.086153 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -51.923 flat angles C4'-P-C4' energy: -50.722 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -45.432 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1139.595340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.595340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.995340 (E_RNA) where: Base-Base interactions energy: -674.902 where: short stacking energy: -282.930 Base-Backbone interact. energy: -1.003 local terms energy: -289.090153 where: bonds (distance) C4'-P energy: -47.717 bonds (distance) P-C4' energy: -51.546 flat angles C4'-P-C4' energy: -65.076 flat angles P-C4'-P energy: -40.087 tors. eta vs tors. theta energy: -84.664 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1098.605021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.605021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.405021 (E_RNA) where: Base-Base interactions energy: -662.986 where: short stacking energy: -252.106 Base-Backbone interact. energy: 1.978 local terms energy: -259.396879 where: bonds (distance) C4'-P energy: -51.521 bonds (distance) P-C4' energy: -56.837 flat angles C4'-P-C4' energy: -57.406 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -60.895 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1090.583745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.583745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.383745 (E_RNA) where: Base-Base interactions energy: -639.484 where: short stacking energy: -255.774 Base-Backbone interact. energy: -0.965 local terms energy: -271.934959 where: bonds (distance) C4'-P energy: -54.390 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -52.884 flat angles P-C4'-P energy: -43.147 tors. eta vs tors. theta energy: -76.956 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1040.205512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.205512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.005512 (E_RNA) where: Base-Base interactions energy: -597.804 where: short stacking energy: -245.561 Base-Backbone interact. energy: -0.252 local terms energy: -263.949686 where: bonds (distance) C4'-P energy: -48.108 bonds (distance) P-C4' energy: -52.682 flat angles C4'-P-C4' energy: -57.867 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -72.074 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1025.303808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.303808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.103808 (E_RNA) where: Base-Base interactions energy: -590.437 where: short stacking energy: -216.570 Base-Backbone interact. energy: 0.132 local terms energy: -256.798758 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -57.986 flat angles C4'-P-C4' energy: -51.621 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -64.929 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -988.199539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.199539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.999539 (E_RNA) where: Base-Base interactions energy: -571.072 where: short stacking energy: -225.130 Base-Backbone interact. energy: -2.896 local terms energy: -236.031583 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -57.433 flat angles C4'-P-C4' energy: -55.855 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -999.121523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.121523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.721523 (E_RNA) where: Base-Base interactions energy: -568.462 where: short stacking energy: -235.525 Base-Backbone interact. energy: -0.385 local terms energy: -253.874899 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -52.943 flat angles P-C4'-P energy: -36.283 tors. eta vs tors. theta energy: -70.682 Dist. restrs. and SS energy: -176.400 (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: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -946.917188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.917188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.717188 (E_RNA) where: Base-Base interactions energy: -545.986 where: short stacking energy: -212.976 Base-Backbone interact. energy: -0.793 local terms energy: -221.937942 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -36.654 tors. eta vs tors. theta energy: -55.807 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -921.815859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.815859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.215859 (E_RNA) where: Base-Base interactions energy: -518.201 where: short stacking energy: -212.446 Base-Backbone interact. energy: -0.113 local terms energy: -228.902073 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -49.590 flat angles P-C4'-P energy: -37.044 tors. eta vs tors. theta energy: -56.035 Dist. restrs. and SS energy: -174.600 (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: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -895.723005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.723005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.523005 (E_RNA) where: Base-Base interactions energy: -521.536 where: short stacking energy: -210.137 Base-Backbone interact. energy: -0.992 local terms energy: -194.994829 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -52.186 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1140.908276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.908276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.308276 (E_RNA) where: Base-Base interactions energy: -679.639 where: short stacking energy: -277.209 Base-Backbone interact. energy: -0.728 local terms energy: -285.941184 where: bonds (distance) C4'-P energy: -54.130 bonds (distance) P-C4' energy: -57.973 flat angles C4'-P-C4' energy: -55.227 flat angles P-C4'-P energy: -35.918 tors. eta vs tors. theta energy: -82.693 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1107.565126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.565126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.365126 (E_RNA) where: Base-Base interactions energy: -658.412 where: short stacking energy: -248.525 Base-Backbone interact. energy: 0.720 local terms energy: -271.673558 where: bonds (distance) C4'-P energy: -51.840 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -60.438 flat angles P-C4'-P energy: -42.503 tors. eta vs tors. theta energy: -70.834 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1077.302823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.302823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.302823 (E_RNA) where: Base-Base interactions energy: -633.306 where: short stacking energy: -254.325 Base-Backbone interact. energy: -0.767 local terms energy: -272.229493 where: bonds (distance) C4'-P energy: -47.383 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -62.363 flat angles P-C4'-P energy: -42.140 tors. eta vs tors. theta energy: -71.832 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1050.021082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.021082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.621082 (E_RNA) where: Base-Base interactions energy: -601.002 where: short stacking energy: -238.808 Base-Backbone interact. energy: 0.259 local terms energy: -272.878595 where: bonds (distance) C4'-P energy: -50.807 bonds (distance) P-C4' energy: -54.387 flat angles C4'-P-C4' energy: -63.882 flat angles P-C4'-P energy: -40.981 tors. eta vs tors. theta energy: -62.822 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1036.101412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.101412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.701412 (E_RNA) where: Base-Base interactions energy: -610.164 where: short stacking energy: -227.069 Base-Backbone interact. energy: 0.060 local terms energy: -249.597180 where: bonds (distance) C4'-P energy: -57.740 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -53.859 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -62.629 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -981.699717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.699717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.899717 (E_RNA) where: Base-Base interactions energy: -577.014 where: short stacking energy: -222.538 Base-Backbone interact. energy: 0.271 local terms energy: -232.156018 where: bonds (distance) C4'-P energy: -37.906 bonds (distance) P-C4' energy: -55.020 flat angles C4'-P-C4' energy: -49.300 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -58.398 Dist. restrs. and SS energy: -172.800 (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: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -968.386136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.386136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.986136 (E_RNA) where: Base-Base interactions energy: -552.569 where: short stacking energy: -206.814 Base-Backbone interact. energy: -0.211 local terms energy: -239.206329 where: bonds (distance) C4'-P energy: -49.555 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -51.485 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -65.305 Dist. restrs. and SS energy: -176.400 (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: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -921.869647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.869647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.869647 (E_RNA) where: Base-Base interactions energy: -535.445 where: short stacking energy: -207.116 Base-Backbone interact. energy: 1.120 local terms energy: -207.544122 where: bonds (distance) C4'-P energy: -41.060 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -923.313478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.313478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.513478 (E_RNA) where: Base-Base interactions energy: -526.075 where: short stacking energy: -212.479 Base-Backbone interact. energy: 0.615 local terms energy: -225.054203 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -53.454 flat angles C4'-P-C4' energy: -49.019 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -57.966 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -911.279854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.279854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.879854 (E_RNA) where: Base-Base interactions energy: -505.481 where: short stacking energy: -191.190 Base-Backbone interact. energy: -1.414 local terms energy: -227.984573 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -52.120 flat angles P-C4'-P energy: -34.778 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1142.165732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.165732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.965732 (E_RNA) where: Base-Base interactions energy: -659.790 where: short stacking energy: -269.472 Base-Backbone interact. energy: -0.417 local terms energy: -303.759258 where: bonds (distance) C4'-P energy: -58.695 bonds (distance) P-C4' energy: -54.619 flat angles C4'-P-C4' energy: -66.015 flat angles P-C4'-P energy: -41.865 tors. eta vs tors. theta energy: -82.566 Dist. restrs. and SS energy: -178.200 (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: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1106.167474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.167474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.967474 (E_RNA) where: Base-Base interactions energy: -645.606 where: short stacking energy: -257.709 Base-Backbone interact. energy: -0.566 local terms energy: -281.795436 where: bonds (distance) C4'-P energy: -53.691 bonds (distance) P-C4' energy: -54.074 flat angles C4'-P-C4' energy: -55.880 flat angles P-C4'-P energy: -38.366 tors. eta vs tors. theta energy: -79.785 Dist. restrs. and SS energy: -178.200 (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: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1107.509624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.509624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.309624 (E_RNA) where: Base-Base interactions energy: -656.684 where: short stacking energy: -256.984 Base-Backbone interact. energy: 0.780 local terms energy: -273.405762 where: bonds (distance) C4'-P energy: -57.026 bonds (distance) P-C4' energy: -58.302 flat angles C4'-P-C4' energy: -54.548 flat angles P-C4'-P energy: -36.641 tors. eta vs tors. theta energy: -66.890 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1052.127796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.127796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.727796 (E_RNA) where: Base-Base interactions energy: -597.149 where: short stacking energy: -240.146 Base-Backbone interact. energy: -0.495 local terms energy: -278.083441 where: bonds (distance) C4'-P energy: -54.621 bonds (distance) P-C4' energy: -58.391 flat angles C4'-P-C4' energy: -56.732 flat angles P-C4'-P energy: -34.629 tors. eta vs tors. theta energy: -73.711 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1055.123889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.123889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.723889 (E_RNA) where: Base-Base interactions energy: -610.911 where: short stacking energy: -239.013 Base-Backbone interact. energy: -0.285 local terms energy: -267.528359 where: bonds (distance) C4'-P energy: -50.241 bonds (distance) P-C4' energy: -58.517 flat angles C4'-P-C4' energy: -55.581 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -67.158 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1001.480414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.480414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.880414 (E_RNA) where: Base-Base interactions energy: -583.734 where: short stacking energy: -233.723 Base-Backbone interact. energy: 0.190 local terms energy: -243.336467 where: bonds (distance) C4'-P energy: -53.678 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -39.092 tors. eta vs tors. theta energy: -65.129 Dist. restrs. and SS energy: -174.600 (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: 187 Temperature: 1.200000 Total energy: -960.194978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.194978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.994978 (E_RNA) where: Base-Base interactions energy: -546.165 where: short stacking energy: -212.031 Base-Backbone interact. energy: -0.405 local terms energy: -235.424945 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -56.523 flat angles C4'-P-C4' energy: -47.581 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -56.136 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -934.841253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.841253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.441253 (E_RNA) where: Base-Base interactions energy: -537.606 where: short stacking energy: -215.978 Base-Backbone interact. energy: -0.020 local terms energy: -220.814897 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -51.973 flat angles P-C4'-P energy: -36.613 tors. eta vs tors. theta energy: -58.739 Dist. restrs. and SS energy: -176.400 (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: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -925.896348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.896348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.696348 (E_RNA) where: Base-Base interactions energy: -515.332 where: short stacking energy: -200.923 Base-Backbone interact. energy: 0.176 local terms energy: -232.539740 where: bonds (distance) C4'-P energy: -49.302 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -50.375 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -902.867364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.867364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.067364 (E_RNA) where: Base-Base interactions energy: -518.550 where: short stacking energy: -187.242 Base-Backbone interact. energy: -0.922 local terms energy: -210.595541 where: bonds (distance) C4'-P energy: -45.246 bonds (distance) P-C4' energy: -38.557 flat angles C4'-P-C4' energy: -50.829 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1132.906294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.906294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.906294 (E_RNA) where: Base-Base interactions energy: -676.417 where: short stacking energy: -272.698 Base-Backbone interact. energy: -0.465 local terms energy: -276.023905 where: bonds (distance) C4'-P energy: -57.487 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -62.783 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -76.081 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1127.835087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.835087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.835087 (E_RNA) where: Base-Base interactions energy: -660.096 where: short stacking energy: -260.694 Base-Backbone interact. energy: 0.024 local terms energy: -287.763110 where: bonds (distance) C4'-P energy: -52.730 bonds (distance) P-C4' energy: -56.130 flat angles C4'-P-C4' energy: -65.881 flat angles P-C4'-P energy: -39.005 tors. eta vs tors. theta energy: -74.018 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1090.142407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.142407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.742407 (E_RNA) where: Base-Base interactions energy: -643.894 where: short stacking energy: -235.474 Base-Backbone interact. energy: 1.164 local terms energy: -271.012217 where: bonds (distance) C4'-P energy: -56.621 bonds (distance) P-C4' energy: -53.577 flat angles C4'-P-C4' energy: -57.355 flat angles P-C4'-P energy: -39.724 tors. eta vs tors. theta energy: -63.735 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1051.812816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.812816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.012816 (E_RNA) where: Base-Base interactions energy: -598.409 where: short stacking energy: -243.252 Base-Backbone interact. energy: -0.198 local terms energy: -280.405588 where: bonds (distance) C4'-P energy: -54.424 bonds (distance) P-C4' energy: -53.503 flat angles C4'-P-C4' energy: -60.553 flat angles P-C4'-P energy: -40.391 tors. eta vs tors. theta energy: -71.535 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1023.454508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.454508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.254508 (E_RNA) where: Base-Base interactions energy: -594.777 where: short stacking energy: -234.313 Base-Backbone interact. energy: -0.193 local terms energy: -250.284584 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -45.904 flat angles C4'-P-C4' energy: -53.141 flat angles P-C4'-P energy: -36.472 tors. eta vs tors. theta energy: -66.552 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1002.652425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.652425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.652425 (E_RNA) where: Base-Base interactions energy: -582.278 where: short stacking energy: -231.864 Base-Backbone interact. energy: 0.031 local terms energy: -240.404881 where: bonds (distance) C4'-P energy: -43.175 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -50.458 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -69.222 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -939.701423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.701423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.301423 (E_RNA) where: Base-Base interactions energy: -536.141 where: short stacking energy: -216.588 Base-Backbone interact. energy: -0.203 local terms energy: -226.957189 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -54.708 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -63.113 Dist. restrs. and SS energy: -176.400 (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: 188 Temperature: 1.250000 Total energy: -938.513565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.513565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.913565 (E_RNA) where: Base-Base interactions energy: -538.735 where: short stacking energy: -203.203 Base-Backbone interact. energy: -1.104 local terms energy: -224.074314 where: bonds (distance) C4'-P energy: -39.293 bonds (distance) P-C4' energy: -56.130 flat angles C4'-P-C4' energy: -42.243 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -57.120 Dist. restrs. and SS energy: -174.600 (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: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -939.628214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.628214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.228214 (E_RNA) where: Base-Base interactions energy: -557.859 where: short stacking energy: -211.052 Base-Backbone interact. energy: -1.070 local terms energy: -213.298678 where: bonds (distance) C4'-P energy: -37.146 bonds (distance) P-C4' energy: -37.411 flat angles C4'-P-C4' energy: -52.506 flat angles P-C4'-P energy: -35.107 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -913.645627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.645627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.645627 (E_RNA) where: Base-Base interactions energy: -510.613 where: short stacking energy: -190.185 Base-Backbone interact. energy: -0.270 local terms energy: -222.762768 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -42.004 flat angles P-C4'-P energy: -37.508 tors. eta vs tors. theta energy: -63.560 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1131.877104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.877104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.677104 (E_RNA) where: Base-Base interactions energy: -671.973 where: short stacking energy: -266.170 Base-Backbone interact. energy: 0.772 local terms energy: -282.476159 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -54.908 flat angles C4'-P-C4' energy: -60.886 flat angles P-C4'-P energy: -36.733 tors. eta vs tors. theta energy: -80.592 Dist. restrs. and SS energy: -178.200 (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: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1113.896410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.896410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.696410 (E_RNA) where: Base-Base interactions energy: -654.449 where: short stacking energy: -254.566 Base-Backbone interact. energy: 1.866 local terms energy: -283.112715 where: bonds (distance) C4'-P energy: -53.333 bonds (distance) P-C4' energy: -53.407 flat angles C4'-P-C4' energy: -65.272 flat angles P-C4'-P energy: -44.707 tors. eta vs tors. theta energy: -66.394 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1103.013850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.013850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.013850 (E_RNA) where: Base-Base interactions energy: -647.341 where: short stacking energy: -253.434 Base-Backbone interact. energy: -1.050 local terms energy: -274.622703 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -54.697 flat angles C4'-P-C4' energy: -56.331 flat angles P-C4'-P energy: -43.163 tors. eta vs tors. theta energy: -74.154 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1068.977841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.977841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.777841 (E_RNA) where: Base-Base interactions energy: -618.422 where: short stacking energy: -247.019 Base-Backbone interact. energy: -0.901 local terms energy: -271.454638 where: bonds (distance) C4'-P energy: -46.098 bonds (distance) P-C4' energy: -57.950 flat angles C4'-P-C4' energy: -56.718 flat angles P-C4'-P energy: -40.635 tors. eta vs tors. theta energy: -70.053 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1023.703473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.703473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.303473 (E_RNA) where: Base-Base interactions energy: -588.218 where: short stacking energy: -228.363 Base-Backbone interact. energy: 1.046 local terms energy: -260.131345 where: bonds (distance) C4'-P energy: -46.289 bonds (distance) P-C4' energy: -52.393 flat angles C4'-P-C4' energy: -56.252 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -70.183 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1036.892075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.892075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.292075 (E_RNA) where: Base-Base interactions energy: -594.957 where: short stacking energy: -233.952 Base-Backbone interact. energy: -0.020 local terms energy: -267.315187 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -58.330 flat angles C4'-P-C4' energy: -62.726 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -71.918 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -998.405878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.405878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.805878 (E_RNA) where: Base-Base interactions energy: -571.909 where: short stacking energy: -239.371 Base-Backbone interact. energy: -0.615 local terms energy: -251.281927 where: bonds (distance) C4'-P energy: -51.862 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -44.898 tors. eta vs tors. theta energy: -65.960 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -961.787637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.787637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.987637 (E_RNA) where: Base-Base interactions energy: -559.815 where: short stacking energy: -225.787 Base-Backbone interact. energy: -0.283 local terms energy: -228.889725 where: bonds (distance) C4'-P energy: -36.568 bonds (distance) P-C4' energy: -40.654 flat angles C4'-P-C4' energy: -53.641 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -64.724 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -910.511262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.511262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.911262 (E_RNA) where: Base-Base interactions energy: -525.283 where: short stacking energy: -194.283 Base-Backbone interact. energy: -0.967 local terms energy: -209.661735 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -57.534 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -909.449106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.449106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.849106 (E_RNA) where: Base-Base interactions energy: -510.324 where: short stacking energy: -195.918 Base-Backbone interact. energy: -0.153 local terms energy: -224.372570 where: bonds (distance) C4'-P energy: -42.352 bonds (distance) P-C4' energy: -47.836 flat angles C4'-P-C4' energy: -58.081 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1131.566209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.566209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.366209 (E_RNA) where: Base-Base interactions energy: -666.945 where: short stacking energy: -280.178 Base-Backbone interact. energy: -3.288 local terms energy: -283.132882 where: bonds (distance) C4'-P energy: -53.312 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -66.212 flat angles P-C4'-P energy: -42.405 tors. eta vs tors. theta energy: -78.335 Dist. restrs. and SS energy: -178.200 (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: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1112.723713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.723713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.723713 (E_RNA) where: Base-Base interactions energy: -667.384 where: short stacking energy: -244.356 Base-Backbone interact. energy: -0.348 local terms energy: -264.992466 where: bonds (distance) C4'-P energy: -45.076 bonds (distance) P-C4' energy: -57.090 flat angles C4'-P-C4' energy: -59.933 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -68.956 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1107.543769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.543769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.543769 (E_RNA) where: Base-Base interactions energy: -644.465 where: short stacking energy: -264.789 Base-Backbone interact. energy: -0.522 local terms energy: -282.557116 where: bonds (distance) C4'-P energy: -48.398 bonds (distance) P-C4' energy: -60.009 flat angles C4'-P-C4' energy: -66.400 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -75.548 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1061.732809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.732809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.732809 (E_RNA) where: Base-Base interactions energy: -614.987 where: short stacking energy: -249.351 Base-Backbone interact. energy: -0.924 local terms energy: -265.821785 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -52.971 flat angles C4'-P-C4' energy: -55.655 flat angles P-C4'-P energy: -38.020 tors. eta vs tors. theta energy: -72.471 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1020.529215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.529215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.329215 (E_RNA) where: Base-Base interactions energy: -579.962 where: short stacking energy: -224.860 Base-Backbone interact. energy: 0.748 local terms energy: -263.114779 where: bonds (distance) C4'-P energy: -45.899 bonds (distance) P-C4' energy: -53.429 flat angles C4'-P-C4' energy: -58.461 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -70.337 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1007.133639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.133639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.133639 (E_RNA) where: Base-Base interactions energy: -563.702 where: short stacking energy: -214.556 Base-Backbone interact. energy: -0.275 local terms energy: -263.156878 where: bonds (distance) C4'-P energy: -55.149 bonds (distance) P-C4' energy: -60.117 flat angles C4'-P-C4' energy: -55.401 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -63.124 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -993.284804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.284804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.084804 (E_RNA) where: Base-Base interactions energy: -569.687 where: short stacking energy: -230.060 Base-Backbone interact. energy: 0.900 local terms energy: -246.298131 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -53.828 flat angles C4'-P-C4' energy: -53.409 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -67.258 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -971.938724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.938724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.738724 (E_RNA) where: Base-Base interactions energy: -539.842 where: short stacking energy: -220.307 Base-Backbone interact. energy: -1.127 local terms energy: -252.768880 where: bonds (distance) C4'-P energy: -51.200 bonds (distance) P-C4' energy: -51.007 flat angles C4'-P-C4' energy: -47.673 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -71.161 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -907.238478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.238478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.238478 (E_RNA) where: Base-Base interactions energy: -516.778 where: short stacking energy: -177.037 Base-Backbone interact. energy: -1.485 local terms energy: -208.975353 where: bonds (distance) C4'-P energy: -40.357 bonds (distance) P-C4' energy: -48.771 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -909.446709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.446709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.646709 (E_RNA) where: Base-Base interactions energy: -519.368 where: short stacking energy: -196.427 Base-Backbone interact. energy: -0.053 local terms energy: -217.225395 where: bonds (distance) C4'-P energy: -38.360 bonds (distance) P-C4' energy: -40.865 flat angles C4'-P-C4' energy: -51.204 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -54.326 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1115.997639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.997639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.997639 (E_RNA) where: Base-Base interactions energy: -643.422 where: short stacking energy: -269.717 Base-Backbone interact. energy: -0.072 local terms energy: -292.503737 where: bonds (distance) C4'-P energy: -51.085 bonds (distance) P-C4' energy: -48.399 flat angles C4'-P-C4' energy: -68.278 flat angles P-C4'-P energy: -43.983 tors. eta vs tors. theta energy: -80.759 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1111.145196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.145196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.945196 (E_RNA) where: Base-Base interactions energy: -655.958 where: short stacking energy: -245.230 Base-Backbone interact. energy: -1.889 local terms energy: -275.098017 where: bonds (distance) C4'-P energy: -51.208 bonds (distance) P-C4' energy: -57.065 flat angles C4'-P-C4' energy: -59.665 flat angles P-C4'-P energy: -40.054 tors. eta vs tors. theta energy: -67.105 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1087.215545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.215545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.815545 (E_RNA) where: Base-Base interactions energy: -643.346 where: short stacking energy: -262.883 Base-Backbone interact. energy: -1.163 local terms energy: -266.306019 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -52.747 flat angles C4'-P-C4' energy: -61.831 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -76.576 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1047.329655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.329655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.129655 (E_RNA) where: Base-Base interactions energy: -605.084 where: short stacking energy: -238.517 Base-Backbone interact. energy: 0.967 local terms energy: -265.012621 where: bonds (distance) C4'-P energy: -52.979 bonds (distance) P-C4' energy: -52.502 flat angles C4'-P-C4' energy: -57.087 flat angles P-C4'-P energy: -39.740 tors. eta vs tors. theta energy: -62.705 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1013.861084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.861084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.661084 (E_RNA) where: Base-Base interactions energy: -573.086 where: short stacking energy: -216.590 Base-Backbone interact. energy: -0.430 local terms energy: -262.144710 where: bonds (distance) C4'-P energy: -52.622 bonds (distance) P-C4' energy: -55.925 flat angles C4'-P-C4' energy: -55.284 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -64.438 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1007.141883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.141883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.941883 (E_RNA) where: Base-Base interactions energy: -587.134 where: short stacking energy: -230.807 Base-Backbone interact. energy: 2.124 local terms energy: -243.931368 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -46.836 flat angles C4'-P-C4' energy: -53.908 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -65.903 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -994.102718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.102718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.902718 (E_RNA) where: Base-Base interactions energy: -571.615 where: short stacking energy: -234.260 Base-Backbone interact. energy: -0.785 local terms energy: -243.502579 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -54.820 flat angles C4'-P-C4' energy: -47.325 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -66.863 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -988.761639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.761639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.561639 (E_RNA) where: Base-Base interactions energy: -572.495 where: short stacking energy: -238.358 Base-Backbone interact. energy: -0.713 local terms energy: -246.353502 where: bonds (distance) C4'-P energy: -38.218 bonds (distance) P-C4' energy: -50.169 flat angles C4'-P-C4' energy: -54.596 flat angles P-C4'-P energy: -38.866 tors. eta vs tors. theta energy: -64.505 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -909.737063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.737063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.137063 (E_RNA) where: Base-Base interactions energy: -511.055 where: short stacking energy: -186.624 Base-Backbone interact. energy: -0.817 local terms energy: -223.264990 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -35.600 tors. eta vs tors. theta energy: -56.850 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -912.849075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.849075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.449075 (E_RNA) where: Base-Base interactions energy: -516.183 where: short stacking energy: -195.692 Base-Backbone interact. energy: 2.531 local terms energy: -222.797798 where: bonds (distance) C4'-P energy: -49.000 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -55.036 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1114.251345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.251345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.051345 (E_RNA) where: Base-Base interactions energy: -655.888 where: short stacking energy: -253.451 Base-Backbone interact. energy: -1.463 local terms energy: -278.701011 where: bonds (distance) C4'-P energy: -52.333 bonds (distance) P-C4' energy: -59.991 flat angles C4'-P-C4' energy: -61.852 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -68.201 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1122.848662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.848662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.848662 (E_RNA) where: Base-Base interactions energy: -646.494 where: short stacking energy: -276.416 Base-Backbone interact. energy: 1.812 local terms energy: -298.167574 where: bonds (distance) C4'-P energy: -55.471 bonds (distance) P-C4' energy: -55.404 flat angles C4'-P-C4' energy: -56.589 flat angles P-C4'-P energy: -47.312 tors. eta vs tors. theta energy: -83.391 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1109.638351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.638351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.638351 (E_RNA) where: Base-Base interactions energy: -665.217 where: short stacking energy: -246.874 Base-Backbone interact. energy: -1.310 local terms energy: -263.111635 where: bonds (distance) C4'-P energy: -49.851 bonds (distance) P-C4' energy: -54.458 flat angles C4'-P-C4' energy: -59.694 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -66.718 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1078.105386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.105386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.905386 (E_RNA) where: Base-Base interactions energy: -611.958 where: short stacking energy: -238.633 Base-Backbone interact. energy: -1.965 local terms energy: -285.982860 where: bonds (distance) C4'-P energy: -57.818 bonds (distance) P-C4' energy: -60.567 flat angles C4'-P-C4' energy: -59.970 flat angles P-C4'-P energy: -39.549 tors. eta vs tors. theta energy: -68.079 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1043.629466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.629466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.429466 (E_RNA) where: Base-Base interactions energy: -602.253 where: short stacking energy: -244.131 Base-Backbone interact. energy: -0.517 local terms energy: -262.658733 where: bonds (distance) C4'-P energy: -53.978 bonds (distance) P-C4' energy: -48.701 flat angles C4'-P-C4' energy: -47.486 flat angles P-C4'-P energy: -38.452 tors. eta vs tors. theta energy: -74.041 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -991.308202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.308202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.108202 (E_RNA) where: Base-Base interactions energy: -577.989 where: short stacking energy: -211.800 Base-Backbone interact. energy: 0.094 local terms energy: -235.213124 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -49.503 flat angles P-C4'-P energy: -36.198 tors. eta vs tors. theta energy: -62.924 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1015.687719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.687719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.287719 (E_RNA) where: Base-Base interactions energy: -586.101 where: short stacking energy: -228.083 Base-Backbone interact. energy: -0.958 local terms energy: -252.228567 where: bonds (distance) C4'-P energy: -39.234 bonds (distance) P-C4' energy: -53.583 flat angles C4'-P-C4' energy: -56.220 flat angles P-C4'-P energy: -36.107 tors. eta vs tors. theta energy: -67.084 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1001.768078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.768078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.168078 (E_RNA) where: Base-Base interactions energy: -587.659 where: short stacking energy: -244.341 Base-Backbone interact. energy: 6.197 local terms energy: -245.705455 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -38.748 tors. eta vs tors. theta energy: -73.615 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -934.910006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.910006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.710006 (E_RNA) where: Base-Base interactions energy: -525.030 where: short stacking energy: -205.989 Base-Backbone interact. energy: -2.459 local terms energy: -238.221577 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -56.124 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -64.727 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -887.651103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.651103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.051103 (E_RNA) where: Base-Base interactions energy: -504.499 where: short stacking energy: -173.493 Base-Backbone interact. energy: -0.327 local terms energy: -208.224614 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -36.558 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1123.000335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.000335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.800335 (E_RNA) where: Base-Base interactions energy: -678.489 where: short stacking energy: -240.393 Base-Backbone interact. energy: -0.142 local terms energy: -266.169676 where: bonds (distance) C4'-P energy: -54.907 bonds (distance) P-C4' energy: -57.710 flat angles C4'-P-C4' energy: -61.952 flat angles P-C4'-P energy: -36.033 tors. eta vs tors. theta energy: -55.569 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1104.882776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.882776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.482776 (E_RNA) where: Base-Base interactions energy: -647.293 where: short stacking energy: -263.889 Base-Backbone interact. energy: -0.260 local terms energy: -280.930216 where: bonds (distance) C4'-P energy: -53.412 bonds (distance) P-C4' energy: -51.153 flat angles C4'-P-C4' energy: -59.763 flat angles P-C4'-P energy: -39.303 tors. eta vs tors. theta energy: -77.299 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1095.646618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.646618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.246618 (E_RNA) where: Base-Base interactions energy: -639.388 where: short stacking energy: -248.233 Base-Backbone interact. energy: 2.967 local terms energy: -282.825603 where: bonds (distance) C4'-P energy: -50.292 bonds (distance) P-C4' energy: -53.746 flat angles C4'-P-C4' energy: -62.986 flat angles P-C4'-P energy: -43.650 tors. eta vs tors. theta energy: -72.151 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1050.877201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.877201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.877201 (E_RNA) where: Base-Base interactions energy: -619.079 where: short stacking energy: -256.300 Base-Backbone interact. energy: -0.319 local terms energy: -251.479348 where: bonds (distance) C4'-P energy: -48.050 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -56.829 flat angles P-C4'-P energy: -35.292 tors. eta vs tors. theta energy: -71.513 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1056.990219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.990219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.990219 (E_RNA) where: Base-Base interactions energy: -616.340 where: short stacking energy: -255.425 Base-Backbone interact. energy: 0.997 local terms energy: -261.647226 where: bonds (distance) C4'-P energy: -51.159 bonds (distance) P-C4' energy: -50.583 flat angles C4'-P-C4' energy: -56.979 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -71.096 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1021.211689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.211689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.011689 (E_RNA) where: Base-Base interactions energy: -590.862 where: short stacking energy: -232.565 Base-Backbone interact. energy: -0.619 local terms energy: -251.530531 where: bonds (distance) C4'-P energy: -50.301 bonds (distance) P-C4' energy: -42.740 flat angles C4'-P-C4' energy: -55.152 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -69.947 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -989.579270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.579270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.579270 (E_RNA) where: Base-Base interactions energy: -579.959 where: short stacking energy: -233.867 Base-Backbone interact. energy: -1.112 local terms energy: -237.507427 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -52.833 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -65.649 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -981.773631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.773631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.173631 (E_RNA) where: Base-Base interactions energy: -564.045 where: short stacking energy: -215.487 Base-Backbone interact. energy: -1.165 local terms energy: -241.963457 where: bonds (distance) C4'-P energy: -44.118 bonds (distance) P-C4' energy: -51.743 flat angles C4'-P-C4' energy: -56.280 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -64.010 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -936.543756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.543756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.343756 (E_RNA) where: Base-Base interactions energy: -558.951 where: short stacking energy: -216.020 Base-Backbone interact. energy: -0.534 local terms energy: -198.857808 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -63.294 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -886.836019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.836019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.836019 (E_RNA) where: Base-Base interactions energy: -494.378 where: short stacking energy: -184.625 Base-Backbone interact. energy: 0.334 local terms energy: -212.791921 where: bonds (distance) C4'-P energy: -35.952 bonds (distance) P-C4' energy: -44.795 flat angles C4'-P-C4' energy: -54.861 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -46.310 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1145.417963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.417963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.417963 (E_RNA) where: Base-Base interactions energy: -673.383 where: short stacking energy: -290.068 Base-Backbone interact. energy: -0.111 local terms energy: -291.923916 where: bonds (distance) C4'-P energy: -38.843 bonds (distance) P-C4' energy: -61.417 flat angles C4'-P-C4' energy: -65.254 flat angles P-C4'-P energy: -44.870 tors. eta vs tors. theta energy: -81.540 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1122.928411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.928411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.928411 (E_RNA) where: Base-Base interactions energy: -669.314 where: short stacking energy: -247.545 Base-Backbone interact. energy: -1.183 local terms energy: -272.431580 where: bonds (distance) C4'-P energy: -59.211 bonds (distance) P-C4' energy: -57.965 flat angles C4'-P-C4' energy: -55.378 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -63.819 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1070.552555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.552555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.552555 (E_RNA) where: Base-Base interactions energy: -613.372 where: short stacking energy: -245.352 Base-Backbone interact. energy: -0.561 local terms energy: -276.619748 where: bonds (distance) C4'-P energy: -55.297 bonds (distance) P-C4' energy: -50.883 flat angles C4'-P-C4' energy: -56.451 flat angles P-C4'-P energy: -43.453 tors. eta vs tors. theta energy: -70.536 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1039.573608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.573608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.373608 (E_RNA) where: Base-Base interactions energy: -600.252 where: short stacking energy: -249.994 Base-Backbone interact. energy: 0.184 local terms energy: -261.305379 where: bonds (distance) C4'-P energy: -50.716 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -56.394 flat angles P-C4'-P energy: -34.793 tors. eta vs tors. theta energy: -71.256 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1037.007989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.007989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.607989 (E_RNA) where: Base-Base interactions energy: -586.335 where: short stacking energy: -230.306 Base-Backbone interact. energy: 0.520 local terms energy: -274.793166 where: bonds (distance) C4'-P energy: -56.459 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -57.247 flat angles P-C4'-P energy: -47.376 tors. eta vs tors. theta energy: -65.323 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1006.054585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.054585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.854585 (E_RNA) where: Base-Base interactions energy: -581.728 where: short stacking energy: -227.477 Base-Backbone interact. energy: 0.563 local terms energy: -246.689616 where: bonds (distance) C4'-P energy: -51.357 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -54.412 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -65.489 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -998.276342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.276342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.076342 (E_RNA) where: Base-Base interactions energy: -562.540 where: short stacking energy: -226.718 Base-Backbone interact. energy: 3.086 local terms energy: -260.622514 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -49.421 flat angles C4'-P-C4' energy: -66.289 flat angles P-C4'-P energy: -37.312 tors. eta vs tors. theta energy: -63.794 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -940.887999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.887999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.087999 (E_RNA) where: Base-Base interactions energy: -540.484 where: short stacking energy: -213.991 Base-Backbone interact. energy: -1.020 local terms energy: -226.583167 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -45.646 flat angles C4'-P-C4' energy: -51.356 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -57.358 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -886.752112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.752112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.752112 (E_RNA) where: Base-Base interactions energy: -500.811 where: short stacking energy: -190.722 Base-Backbone interact. energy: -0.971 local terms energy: -213.970290 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -50.585 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -882.002444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.002444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.002444 (E_RNA) where: Base-Base interactions energy: -480.465 where: short stacking energy: -187.817 Base-Backbone interact. energy: 1.032 local terms energy: -222.569617 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -47.991 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1128.362899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.362899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.362899 (E_RNA) where: Base-Base interactions energy: -655.262 where: short stacking energy: -266.562 Base-Backbone interact. energy: -1.769 local terms energy: -291.331518 where: bonds (distance) C4'-P energy: -59.472 bonds (distance) P-C4' energy: -54.037 flat angles C4'-P-C4' energy: -57.556 flat angles P-C4'-P energy: -42.577 tors. eta vs tors. theta energy: -77.690 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1105.498313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.498313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.498313 (E_RNA) where: Base-Base interactions energy: -656.098 where: short stacking energy: -248.284 Base-Backbone interact. energy: 0.242 local terms energy: -269.642151 where: bonds (distance) C4'-P energy: -49.910 bonds (distance) P-C4' energy: -54.416 flat angles C4'-P-C4' energy: -57.016 flat angles P-C4'-P energy: -39.910 tors. eta vs tors. theta energy: -68.391 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1104.101283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.101283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.101283 (E_RNA) where: Base-Base interactions energy: -643.531 where: short stacking energy: -258.717 Base-Backbone interact. energy: 0.105 local terms energy: -280.675152 where: bonds (distance) C4'-P energy: -56.197 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -58.334 flat angles P-C4'-P energy: -38.527 tors. eta vs tors. theta energy: -79.003 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1048.953509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.953509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.153509 (E_RNA) where: Base-Base interactions energy: -603.343 where: short stacking energy: -239.424 Base-Backbone interact. energy: -2.956 local terms energy: -269.854318 where: bonds (distance) C4'-P energy: -51.425 bonds (distance) P-C4' energy: -51.985 flat angles C4'-P-C4' energy: -55.208 flat angles P-C4'-P energy: -41.531 tors. eta vs tors. theta energy: -69.706 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1011.678260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.678260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.278260 (E_RNA) where: Base-Base interactions energy: -588.357 where: short stacking energy: -222.944 Base-Backbone interact. energy: -0.877 local terms energy: -246.044182 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -46.072 flat angles C4'-P-C4' energy: -56.474 flat angles P-C4'-P energy: -43.214 tors. eta vs tors. theta energy: -61.706 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1018.440388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.440388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.240388 (E_RNA) where: Base-Base interactions energy: -585.683 where: short stacking energy: -241.717 Base-Backbone interact. energy: -1.118 local terms energy: -253.439228 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -48.277 flat angles C4'-P-C4' energy: -58.018 flat angles P-C4'-P energy: -35.239 tors. eta vs tors. theta energy: -71.049 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1010.521962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.521962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.921962 (E_RNA) where: Base-Base interactions energy: -596.367 where: short stacking energy: -238.431 Base-Backbone interact. energy: -0.100 local terms energy: -239.455437 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -48.513 flat angles P-C4'-P energy: -37.704 tors. eta vs tors. theta energy: -63.035 Dist. restrs. and SS energy: -174.600 (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: 195 Temperature: 1.250000 Total energy: -921.005964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.005964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.605964 (E_RNA) where: Base-Base interactions energy: -538.207 where: short stacking energy: -228.408 Base-Backbone interact. energy: 0.369 local terms energy: -215.767731 where: bonds (distance) C4'-P energy: -35.383 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -59.507 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -52.438 Dist. restrs. and SS energy: -167.400 (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: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -957.915200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.915200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.915200 (E_RNA) where: Base-Base interactions energy: -558.991 where: short stacking energy: -232.279 Base-Backbone interact. energy: 0.891 local terms energy: -219.814904 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -62.303 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -881.212385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.212385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.812385 (E_RNA) where: Base-Base interactions energy: -500.804 where: short stacking energy: -193.071 Base-Backbone interact. energy: 0.202 local terms energy: -204.211238 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -44.670 flat angles C4'-P-C4' energy: -43.907 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -54.606 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1127.517477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.517477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.517477 (E_RNA) where: Base-Base interactions energy: -650.574 where: short stacking energy: -275.961 Base-Backbone interact. energy: -0.464 local terms energy: -296.479748 where: bonds (distance) C4'-P energy: -62.292 bonds (distance) P-C4' energy: -61.791 flat angles C4'-P-C4' energy: -56.639 flat angles P-C4'-P energy: -37.655 tors. eta vs tors. theta energy: -78.103 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1100.161291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.161291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.761291 (E_RNA) where: Base-Base interactions energy: -651.681 where: short stacking energy: -258.683 Base-Backbone interact. energy: -1.027 local terms energy: -271.053312 where: bonds (distance) C4'-P energy: -54.699 bonds (distance) P-C4' energy: -51.934 flat angles C4'-P-C4' energy: -61.208 flat angles P-C4'-P energy: -32.719 tors. eta vs tors. theta energy: -70.492 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1062.585106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.585106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.585106 (E_RNA) where: Base-Base interactions energy: -600.405 where: short stacking energy: -240.266 Base-Backbone interact. energy: 0.887 local terms energy: -283.067130 where: bonds (distance) C4'-P energy: -56.941 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -64.268 flat angles P-C4'-P energy: -42.786 tors. eta vs tors. theta energy: -72.027 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1053.465377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.465377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.265377 (E_RNA) where: Base-Base interactions energy: -600.261 where: short stacking energy: -242.203 Base-Backbone interact. energy: -0.155 local terms energy: -274.849378 where: bonds (distance) C4'-P energy: -41.319 bonds (distance) P-C4' energy: -48.522 flat angles C4'-P-C4' energy: -59.769 flat angles P-C4'-P energy: -44.896 tors. eta vs tors. theta energy: -80.344 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1026.026161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.026161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.626161 (E_RNA) where: Base-Base interactions energy: -593.360 where: short stacking energy: -256.722 Base-Backbone interact. energy: 0.976 local terms energy: -257.242011 where: bonds (distance) C4'-P energy: -54.244 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -41.803 flat angles P-C4'-P energy: -43.119 tors. eta vs tors. theta energy: -73.738 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -996.778772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.778772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.578772 (E_RNA) where: Base-Base interactions energy: -580.143 where: short stacking energy: -217.886 Base-Backbone interact. energy: 0.166 local terms energy: -238.601534 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -52.940 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -68.652 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -990.269311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.269311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.269311 (E_RNA) where: Base-Base interactions energy: -557.728 where: short stacking energy: -221.836 Base-Backbone interact. energy: 1.618 local terms energy: -254.159296 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -56.685 flat angles C4'-P-C4' energy: -51.043 flat angles P-C4'-P energy: -42.736 tors. eta vs tors. theta energy: -65.396 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -929.479340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.479340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.679340 (E_RNA) where: Base-Base interactions energy: -531.734 where: short stacking energy: -207.469 Base-Backbone interact. energy: -0.140 local terms energy: -224.804676 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -52.613 flat angles C4'-P-C4' energy: -51.335 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -53.223 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -910.763290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.763290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.763290 (E_RNA) where: Base-Base interactions energy: -515.597 where: short stacking energy: -187.159 Base-Backbone interact. energy: -1.992 local terms energy: -213.174227 where: bonds (distance) C4'-P energy: -36.808 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -53.109 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: -180.000 (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: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -893.058842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.058842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.058842 (E_RNA) where: Base-Base interactions energy: -500.166 where: short stacking energy: -198.326 Base-Backbone interact. energy: 2.046 local terms energy: -214.938514 where: bonds (distance) C4'-P energy: -48.677 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -46.452 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -51.743 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1120.967307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.967307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.967307 (E_RNA) where: Base-Base interactions energy: -656.900 where: short stacking energy: -263.738 Base-Backbone interact. energy: 3.356 local terms energy: -287.423201 where: bonds (distance) C4'-P energy: -52.778 bonds (distance) P-C4' energy: -56.589 flat angles C4'-P-C4' energy: -59.663 flat angles P-C4'-P energy: -44.847 tors. eta vs tors. theta energy: -73.547 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1100.009513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.009513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.809513 (E_RNA) where: Base-Base interactions energy: -651.432 where: short stacking energy: -261.068 Base-Backbone interact. energy: -0.137 local terms energy: -270.240928 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -49.913 flat angles C4'-P-C4' energy: -57.532 flat angles P-C4'-P energy: -44.443 tors. eta vs tors. theta energy: -71.061 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1083.281435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.281435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.281435 (E_RNA) where: Base-Base interactions energy: -634.411 where: short stacking energy: -242.840 Base-Backbone interact. energy: -0.725 local terms energy: -268.145932 where: bonds (distance) C4'-P energy: -51.197 bonds (distance) P-C4' energy: -52.414 flat angles C4'-P-C4' energy: -60.818 flat angles P-C4'-P energy: -34.214 tors. eta vs tors. theta energy: -69.503 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1061.650898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.650898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.050898 (E_RNA) where: Base-Base interactions energy: -617.558 where: short stacking energy: -247.220 Base-Backbone interact. energy: -0.861 local terms energy: -268.632291 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -54.298 flat angles C4'-P-C4' energy: -59.424 flat angles P-C4'-P energy: -38.546 tors. eta vs tors. theta energy: -74.329 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1024.516082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.516082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.516082 (E_RNA) where: Base-Base interactions energy: -583.993 where: short stacking energy: -238.940 Base-Backbone interact. energy: -0.391 local terms energy: -260.131631 where: bonds (distance) C4'-P energy: -50.671 bonds (distance) P-C4' energy: -49.299 flat angles C4'-P-C4' energy: -53.581 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -70.054 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1044.618277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.618277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.018277 (E_RNA) where: Base-Base interactions energy: -620.095 where: short stacking energy: -249.000 Base-Backbone interact. energy: -2.709 local terms energy: -247.214150 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -57.460 flat angles C4'-P-C4' energy: -56.251 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -72.079 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -991.059621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.059621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.859621 (E_RNA) where: Base-Base interactions energy: -570.121 where: short stacking energy: -210.391 Base-Backbone interact. energy: -0.227 local terms energy: -242.512269 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -57.672 flat angles C4'-P-C4' energy: -51.480 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -56.889 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -937.173736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.173736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.173736 (E_RNA) where: Base-Base interactions energy: -519.509 where: short stacking energy: -208.272 Base-Backbone interact. energy: -0.824 local terms energy: -245.840763 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -48.963 flat angles C4'-P-C4' energy: -57.019 flat angles P-C4'-P energy: -39.445 tors. eta vs tors. theta energy: -57.449 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -923.583546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.583546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.383546 (E_RNA) where: Base-Base interactions energy: -537.416 where: short stacking energy: -191.248 Base-Backbone interact. energy: -0.945 local terms energy: -207.022906 where: bonds (distance) C4'-P energy: -48.065 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -37.311 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -883.720501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.720501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.720501 (E_RNA) where: Base-Base interactions energy: -484.307 where: short stacking energy: -184.360 Base-Backbone interact. energy: 0.645 local terms energy: -220.058711 where: bonds (distance) C4'-P energy: -51.456 bonds (distance) P-C4' energy: -42.772 flat angles C4'-P-C4' energy: -52.156 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -46.520 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1133.585330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.585330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.385330 (E_RNA) where: Base-Base interactions energy: -673.161 where: short stacking energy: -259.569 Base-Backbone interact. energy: 0.903 local terms energy: -283.127304 where: bonds (distance) C4'-P energy: -54.840 bonds (distance) P-C4' energy: -50.864 flat angles C4'-P-C4' energy: -60.791 flat angles P-C4'-P energy: -44.145 tors. eta vs tors. theta energy: -72.488 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1119.855695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.855695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.655695 (E_RNA) where: Base-Base interactions energy: -650.741 where: short stacking energy: -270.199 Base-Backbone interact. energy: 1.292 local terms energy: -292.207028 where: bonds (distance) C4'-P energy: -59.679 bonds (distance) P-C4' energy: -53.721 flat angles C4'-P-C4' energy: -61.010 flat angles P-C4'-P energy: -37.767 tors. eta vs tors. theta energy: -80.030 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1073.758451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.758451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.558451 (E_RNA) where: Base-Base interactions energy: -621.399 where: short stacking energy: -239.913 Base-Backbone interact. energy: -0.156 local terms energy: -274.003362 where: bonds (distance) C4'-P energy: -62.155 bonds (distance) P-C4' energy: -49.996 flat angles C4'-P-C4' energy: -58.069 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -70.905 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1065.747362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.747362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.547362 (E_RNA) where: Base-Base interactions energy: -607.856 where: short stacking energy: -241.075 Base-Backbone interact. energy: -1.451 local terms energy: -278.239577 where: bonds (distance) C4'-P energy: -49.539 bonds (distance) P-C4' energy: -52.622 flat angles C4'-P-C4' energy: -61.189 flat angles P-C4'-P energy: -43.629 tors. eta vs tors. theta energy: -71.261 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1054.527623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.527623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.127623 (E_RNA) where: Base-Base interactions energy: -617.338 where: short stacking energy: -241.798 Base-Backbone interact. energy: -0.371 local terms energy: -260.419174 where: bonds (distance) C4'-P energy: -49.029 bonds (distance) P-C4' energy: -56.728 flat angles C4'-P-C4' energy: -54.480 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -68.690 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1014.249073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.249073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.849073 (E_RNA) where: Base-Base interactions energy: -563.770 where: short stacking energy: -240.375 Base-Backbone interact. energy: 1.175 local terms energy: -275.254039 where: bonds (distance) C4'-P energy: -52.039 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -58.201 flat angles P-C4'-P energy: -40.069 tors. eta vs tors. theta energy: -78.975 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -929.701805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.701805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.101805 (E_RNA) where: Base-Base interactions energy: -546.412 where: short stacking energy: -217.090 Base-Backbone interact. energy: -0.949 local terms energy: -207.740774 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -38.493 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -931.825044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.825044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.625044 (E_RNA) where: Base-Base interactions energy: -530.952 where: short stacking energy: -204.804 Base-Backbone interact. energy: -0.665 local terms energy: -222.008310 where: bonds (distance) C4'-P energy: -50.333 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -50.939 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -902.356625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.356625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.756625 (E_RNA) where: Base-Base interactions energy: -521.325 where: short stacking energy: -207.210 Base-Backbone interact. energy: 2.517 local terms energy: -208.948488 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -46.294 flat angles P-C4'-P energy: -32.510 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -895.348738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.348738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.948738 (E_RNA) where: Base-Base interactions energy: -531.070 where: short stacking energy: -189.616 Base-Backbone interact. energy: -0.543 local terms energy: -187.335390 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -46.042 flat angles C4'-P-C4' energy: -42.655 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -41.666 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1127.342035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.342035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.942035 (E_RNA) where: Base-Base interactions energy: -678.888 where: short stacking energy: -265.031 Base-Backbone interact. energy: -1.139 local terms energy: -270.915224 where: bonds (distance) C4'-P energy: -52.706 bonds (distance) P-C4' energy: -53.644 flat angles C4'-P-C4' energy: -59.902 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -68.354 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1120.988365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.988365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.788365 (E_RNA) where: Base-Base interactions energy: -654.086 where: short stacking energy: -273.290 Base-Backbone interact. energy: -0.065 local terms energy: -288.637319 where: bonds (distance) C4'-P energy: -62.114 bonds (distance) P-C4' energy: -50.091 flat angles C4'-P-C4' energy: -56.039 flat angles P-C4'-P energy: -41.123 tors. eta vs tors. theta energy: -79.270 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1085.971661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.971661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.171661 (E_RNA) where: Base-Base interactions energy: -622.135 where: short stacking energy: -256.854 Base-Backbone interact. energy: -0.737 local terms energy: -290.299623 where: bonds (distance) C4'-P energy: -51.734 bonds (distance) P-C4' energy: -55.857 flat angles C4'-P-C4' energy: -61.973 flat angles P-C4'-P energy: -43.578 tors. eta vs tors. theta energy: -77.159 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1063.226519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.226519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.026519 (E_RNA) where: Base-Base interactions energy: -611.542 where: short stacking energy: -242.269 Base-Backbone interact. energy: -1.717 local terms energy: -271.767685 where: bonds (distance) C4'-P energy: -59.203 bonds (distance) P-C4' energy: -51.896 flat angles C4'-P-C4' energy: -52.845 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -70.961 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1046.515594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.515594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.715594 (E_RNA) where: Base-Base interactions energy: -593.894 where: short stacking energy: -236.173 Base-Backbone interact. energy: -0.691 local terms energy: -279.130443 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -59.463 flat angles C4'-P-C4' energy: -58.642 flat angles P-C4'-P energy: -39.090 tors. eta vs tors. theta energy: -77.454 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -966.955041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.955041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.955041 (E_RNA) where: Base-Base interactions energy: -555.529 where: short stacking energy: -218.818 Base-Backbone interact. energy: 1.391 local terms energy: -232.817215 where: bonds (distance) C4'-P energy: -50.265 bonds (distance) P-C4' energy: -36.800 flat angles C4'-P-C4' energy: -52.060 flat angles P-C4'-P energy: -35.020 tors. eta vs tors. theta energy: -58.672 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -978.137010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.137010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.737010 (E_RNA) where: Base-Base interactions energy: -569.500 where: short stacking energy: -225.931 Base-Backbone interact. energy: -0.507 local terms energy: -231.729932 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -47.383 flat angles P-C4'-P energy: -35.629 tors. eta vs tors. theta energy: -63.303 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -959.213133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.213133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.613133 (E_RNA) where: Base-Base interactions energy: -528.690 where: short stacking energy: -202.296 Base-Backbone interact. energy: 0.250 local terms energy: -256.173096 where: bonds (distance) C4'-P energy: -48.012 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -54.218 flat angles P-C4'-P energy: -41.067 tors. eta vs tors. theta energy: -65.619 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -953.157830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.157830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.757830 (E_RNA) where: Base-Base interactions energy: -542.864 where: short stacking energy: -222.227 Base-Backbone interact. energy: 0.398 local terms energy: -234.292328 where: bonds (distance) C4'-P energy: -56.377 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -53.873 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -65.953 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -893.313575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.313575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.913575 (E_RNA) where: Base-Base interactions energy: -513.559 where: short stacking energy: -184.351 Base-Backbone interact. energy: -1.219 local terms energy: -202.135156 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -44.787 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1116.565217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.565217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.365217 (E_RNA) where: Base-Base interactions energy: -654.966 where: short stacking energy: -269.215 Base-Backbone interact. energy: -0.647 local terms energy: -282.752276 where: bonds (distance) C4'-P energy: -52.215 bonds (distance) P-C4' energy: -52.792 flat angles C4'-P-C4' energy: -58.287 flat angles P-C4'-P energy: -39.894 tors. eta vs tors. theta energy: -79.564 Dist. restrs. and SS energy: -178.200 (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: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1105.485486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.485486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.285486 (E_RNA) where: Base-Base interactions energy: -653.112 where: short stacking energy: -247.159 Base-Backbone interact. energy: -1.084 local terms energy: -273.089063 where: bonds (distance) C4'-P energy: -46.784 bonds (distance) P-C4' energy: -52.117 flat angles C4'-P-C4' energy: -59.130 flat angles P-C4'-P energy: -43.100 tors. eta vs tors. theta energy: -71.957 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1079.258678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.258678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.058678 (E_RNA) where: Base-Base interactions energy: -614.895 where: short stacking energy: -244.133 Base-Backbone interact. energy: -0.725 local terms energy: -285.438232 where: bonds (distance) C4'-P energy: -52.120 bonds (distance) P-C4' energy: -56.362 flat angles C4'-P-C4' energy: -61.275 flat angles P-C4'-P energy: -40.011 tors. eta vs tors. theta energy: -75.671 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1058.247259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.247259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.447259 (E_RNA) where: Base-Base interactions energy: -626.523 where: short stacking energy: -257.610 Base-Backbone interact. energy: 0.574 local terms energy: -259.498341 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -54.823 flat angles C4'-P-C4' energy: -56.765 flat angles P-C4'-P energy: -33.811 tors. eta vs tors. theta energy: -75.802 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1082.241983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.241983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.641983 (E_RNA) where: Base-Base interactions energy: -630.756 where: short stacking energy: -269.681 Base-Backbone interact. energy: 0.952 local terms energy: -277.837714 where: bonds (distance) C4'-P energy: -57.144 bonds (distance) P-C4' energy: -58.363 flat angles C4'-P-C4' energy: -53.688 flat angles P-C4'-P energy: -32.295 tors. eta vs tors. theta energy: -76.348 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -995.946672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.946672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.546672 (E_RNA) where: Base-Base interactions energy: -569.508 where: short stacking energy: -229.518 Base-Backbone interact. energy: -1.077 local terms energy: -248.961375 where: bonds (distance) C4'-P energy: -56.475 bonds (distance) P-C4' energy: -49.005 flat angles C4'-P-C4' energy: -43.714 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -65.971 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -981.491091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.491091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.291091 (E_RNA) where: Base-Base interactions energy: -556.778 where: short stacking energy: -210.159 Base-Backbone interact. energy: -0.218 local terms energy: -246.295561 where: bonds (distance) C4'-P energy: -48.691 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -57.947 flat angles P-C4'-P energy: -39.177 tors. eta vs tors. theta energy: -61.966 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -953.528825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.528825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.928825 (E_RNA) where: Base-Base interactions energy: -549.648 where: short stacking energy: -207.655 Base-Backbone interact. energy: 3.454 local terms energy: -232.735536 where: bonds (distance) C4'-P energy: -46.330 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -61.434 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -54.934 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -907.927991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.927991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.927991 (E_RNA) where: Base-Base interactions energy: -533.880 where: short stacking energy: -209.955 Base-Backbone interact. energy: -1.439 local terms energy: -201.609671 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -49.701 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -46.449 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -921.962613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.962613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.562613 (E_RNA) where: Base-Base interactions energy: -513.549 where: short stacking energy: -204.403 Base-Backbone interact. energy: -0.595 local terms energy: -231.417949 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -47.850 flat angles C4'-P-C4' energy: -52.145 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -59.953 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1124.653742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.653742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.653742 (E_RNA) where: Base-Base interactions energy: -661.425 where: short stacking energy: -274.327 Base-Backbone interact. energy: -0.570 local terms energy: -282.658940 where: bonds (distance) C4'-P energy: -50.179 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -60.607 flat angles P-C4'-P energy: -42.620 tors. eta vs tors. theta energy: -78.339 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1113.626674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.626674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.426674 (E_RNA) where: Base-Base interactions energy: -649.635 where: short stacking energy: -256.134 Base-Backbone interact. energy: 0.327 local terms energy: -286.118256 where: bonds (distance) C4'-P energy: -58.260 bonds (distance) P-C4' energy: -56.174 flat angles C4'-P-C4' energy: -58.651 flat angles P-C4'-P energy: -45.430 tors. eta vs tors. theta energy: -67.602 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1063.751779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.751779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.351779 (E_RNA) where: Base-Base interactions energy: -611.368 where: short stacking energy: -260.242 Base-Backbone interact. energy: -0.417 local terms energy: -275.566192 where: bonds (distance) C4'-P energy: -50.195 bonds (distance) P-C4' energy: -53.387 flat angles C4'-P-C4' energy: -54.077 flat angles P-C4'-P energy: -38.581 tors. eta vs tors. theta energy: -79.326 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1078.565136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.565136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.565136 (E_RNA) where: Base-Base interactions energy: -614.587 where: short stacking energy: -240.670 Base-Backbone interact. energy: -0.452 local terms energy: -283.526425 where: bonds (distance) C4'-P energy: -58.402 bonds (distance) P-C4' energy: -58.137 flat angles C4'-P-C4' energy: -57.145 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -74.633 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1040.373815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.373815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.973815 (E_RNA) where: Base-Base interactions energy: -605.878 where: short stacking energy: -255.324 Base-Backbone interact. energy: -1.989 local terms energy: -256.106966 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -52.886 flat angles C4'-P-C4' energy: -58.491 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -72.295 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -995.150537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.150537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.950537 (E_RNA) where: Base-Base interactions energy: -555.591 where: short stacking energy: -224.682 Base-Backbone interact. energy: -0.856 local terms energy: -260.503965 where: bonds (distance) C4'-P energy: -53.351 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -53.620 flat angles P-C4'-P energy: -34.305 tors. eta vs tors. theta energy: -71.969 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -996.280973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.280973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.080973 (E_RNA) where: Base-Base interactions energy: -578.724 where: short stacking energy: -217.830 Base-Backbone interact. energy: 0.468 local terms energy: -239.824893 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -51.322 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -72.900 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -960.967912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.967912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.767912 (E_RNA) where: Base-Base interactions energy: -544.111 where: short stacking energy: -225.963 Base-Backbone interact. energy: 2.111 local terms energy: -240.768112 where: bonds (distance) C4'-P energy: -47.254 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -54.430 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -61.019 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -921.584751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.584751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.384751 (E_RNA) where: Base-Base interactions energy: -522.142 where: short stacking energy: -184.037 Base-Backbone interact. energy: -3.166 local terms energy: -218.077021 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -53.801 flat angles C4'-P-C4' energy: -49.349 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -934.276378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.276378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.676378 (E_RNA) where: Base-Base interactions energy: -516.274 where: short stacking energy: -199.410 Base-Backbone interact. energy: 1.522 local terms energy: -244.924314 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -54.689 flat angles P-C4'-P energy: -39.982 tors. eta vs tors. theta energy: -65.415 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1142.979760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.979760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.979760 (E_RNA) where: Base-Base interactions energy: -671.914 where: short stacking energy: -273.965 Base-Backbone interact. energy: -1.377 local terms energy: -289.689470 where: bonds (distance) C4'-P energy: -55.373 bonds (distance) P-C4' energy: -58.225 flat angles C4'-P-C4' energy: -52.905 flat angles P-C4'-P energy: -45.259 tors. eta vs tors. theta energy: -77.927 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1103.602084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.602084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.602084 (E_RNA) where: Base-Base interactions energy: -649.977 where: short stacking energy: -264.432 Base-Backbone interact. energy: -0.208 local terms energy: -273.417355 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -58.600 flat angles C4'-P-C4' energy: -57.945 flat angles P-C4'-P energy: -41.424 tors. eta vs tors. theta energy: -69.393 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1110.138541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.138541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.938541 (E_RNA) where: Base-Base interactions energy: -645.743 where: short stacking energy: -266.656 Base-Backbone interact. energy: 0.252 local terms energy: -286.447977 where: bonds (distance) C4'-P energy: -56.908 bonds (distance) P-C4' energy: -52.483 flat angles C4'-P-C4' energy: -64.287 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -75.968 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1056.434513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.434513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.234513 (E_RNA) where: Base-Base interactions energy: -612.984 where: short stacking energy: -251.623 Base-Backbone interact. energy: 0.401 local terms energy: -265.651059 where: bonds (distance) C4'-P energy: -48.422 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -57.671 flat angles P-C4'-P energy: -39.198 tors. eta vs tors. theta energy: -72.925 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1030.011257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.011257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.811257 (E_RNA) where: Base-Base interactions energy: -586.418 where: short stacking energy: -234.277 Base-Backbone interact. energy: -0.626 local terms energy: -264.767008 where: bonds (distance) C4'-P energy: -54.444 bonds (distance) P-C4' energy: -46.104 flat angles C4'-P-C4' energy: -58.834 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -72.647 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1020.601792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.601792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.001792 (E_RNA) where: Base-Base interactions energy: -575.100 where: short stacking energy: -248.178 Base-Backbone interact. energy: -1.099 local terms energy: -269.803187 where: bonds (distance) C4'-P energy: -51.803 bonds (distance) P-C4' energy: -49.239 flat angles C4'-P-C4' energy: -58.779 flat angles P-C4'-P energy: -38.418 tors. eta vs tors. theta energy: -71.565 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1001.483569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.483569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.083569 (E_RNA) where: Base-Base interactions energy: -565.459 where: short stacking energy: -218.902 Base-Backbone interact. energy: -0.412 local terms energy: -259.212886 where: bonds (distance) C4'-P energy: -52.072 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -51.902 flat angles P-C4'-P energy: -38.655 tors. eta vs tors. theta energy: -68.770 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -966.667029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.667029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.067029 (E_RNA) where: Base-Base interactions energy: -548.839 where: short stacking energy: -221.719 Base-Backbone interact. energy: -0.509 local terms energy: -242.718955 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -44.485 flat angles C4'-P-C4' energy: -57.880 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -64.945 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -920.469103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.469103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.069103 (E_RNA) where: Base-Base interactions energy: -530.513 where: short stacking energy: -198.664 Base-Backbone interact. energy: 1.226 local terms energy: -214.782304 where: bonds (distance) C4'-P energy: -40.734 bonds (distance) P-C4' energy: -35.317 flat angles C4'-P-C4' energy: -57.424 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -897.266201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.266201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.066201 (E_RNA) where: Base-Base interactions energy: -520.149 where: short stacking energy: -177.909 Base-Backbone interact. energy: 2.852 local terms energy: -201.769980 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -43.467 flat angles C4'-P-C4' energy: -50.945 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1112.401303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.401303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.401303 (E_RNA) where: Base-Base interactions energy: -651.710 where: short stacking energy: -264.966 Base-Backbone interact. energy: -0.448 local terms energy: -280.243787 where: bonds (distance) C4'-P energy: -52.379 bonds (distance) P-C4' energy: -48.017 flat angles C4'-P-C4' energy: -63.702 flat angles P-C4'-P energy: -43.951 tors. eta vs tors. theta energy: -72.195 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1091.808519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.808519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.608519 (E_RNA) where: Base-Base interactions energy: -652.463 where: short stacking energy: -251.486 Base-Backbone interact. energy: 2.011 local terms energy: -263.156308 where: bonds (distance) C4'-P energy: -53.535 bonds (distance) P-C4' energy: -46.944 flat angles C4'-P-C4' energy: -55.501 flat angles P-C4'-P energy: -40.116 tors. eta vs tors. theta energy: -67.060 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1090.217757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.217757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.817757 (E_RNA) where: Base-Base interactions energy: -643.931 where: short stacking energy: -252.546 Base-Backbone interact. energy: -0.273 local terms energy: -269.613542 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -60.341 flat angles P-C4'-P energy: -39.980 tors. eta vs tors. theta energy: -77.211 Dist. restrs. and SS energy: -176.400 (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: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1081.534174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.534174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.134174 (E_RNA) where: Base-Base interactions energy: -633.058 where: short stacking energy: -265.038 Base-Backbone interact. energy: -0.491 local terms energy: -271.585556 where: bonds (distance) C4'-P energy: -45.462 bonds (distance) P-C4' energy: -58.341 flat angles C4'-P-C4' energy: -58.505 flat angles P-C4'-P energy: -34.749 tors. eta vs tors. theta energy: -74.529 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1020.277546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.277546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.677546 (E_RNA) where: Base-Base interactions energy: -585.090 where: short stacking energy: -228.350 Base-Backbone interact. energy: 0.232 local terms energy: -260.819276 where: bonds (distance) C4'-P energy: -48.426 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -61.284 flat angles P-C4'-P energy: -43.968 tors. eta vs tors. theta energy: -65.761 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -989.766403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.766403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.966403 (E_RNA) where: Base-Base interactions energy: -570.947 where: short stacking energy: -220.039 Base-Backbone interact. energy: -2.011 local terms energy: -244.007518 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -55.397 flat angles C4'-P-C4' energy: -52.374 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -64.795 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1007.796627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.796627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.396627 (E_RNA) where: Base-Base interactions energy: -579.368 where: short stacking energy: -228.235 Base-Backbone interact. energy: 0.236 local terms energy: -252.264458 where: bonds (distance) C4'-P energy: -48.450 bonds (distance) P-C4' energy: -52.517 flat angles C4'-P-C4' energy: -55.813 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -71.065 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -975.758467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.758467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.758467 (E_RNA) where: Base-Base interactions energy: -559.507 where: short stacking energy: -214.726 Base-Backbone interact. energy: 3.018 local terms energy: -239.268812 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -45.390 flat angles C4'-P-C4' energy: -49.969 flat angles P-C4'-P energy: -35.431 tors. eta vs tors. theta energy: -63.393 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -947.847383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.847383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.647383 (E_RNA) where: Base-Base interactions energy: -551.453 where: short stacking energy: -212.386 Base-Backbone interact. energy: -0.845 local terms energy: -217.349119 where: bonds (distance) C4'-P energy: -48.283 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -46.718 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -57.919 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -876.211856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.211856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.211856 (E_RNA) where: Base-Base interactions energy: -508.186 where: short stacking energy: -187.374 Base-Backbone interact. energy: -2.100 local terms energy: -194.925568 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -40.483 flat angles C4'-P-C4' energy: -48.124 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1130.367984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.367984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.967984 (E_RNA) where: Base-Base interactions energy: -675.449 where: short stacking energy: -252.694 Base-Backbone interact. energy: -0.016 local terms energy: -278.502996 where: bonds (distance) C4'-P energy: -57.965 bonds (distance) P-C4' energy: -50.754 flat angles C4'-P-C4' energy: -63.000 flat angles P-C4'-P energy: -36.459 tors. eta vs tors. theta energy: -70.325 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1093.579987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.579987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.379987 (E_RNA) where: Base-Base interactions energy: -641.229 where: short stacking energy: -261.533 Base-Backbone interact. energy: -0.308 local terms energy: -273.843248 where: bonds (distance) C4'-P energy: -55.955 bonds (distance) P-C4' energy: -47.531 flat angles C4'-P-C4' energy: -54.410 flat angles P-C4'-P energy: -44.351 tors. eta vs tors. theta energy: -71.596 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1085.887503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.887503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.487503 (E_RNA) where: Base-Base interactions energy: -620.562 where: short stacking energy: -254.081 Base-Backbone interact. energy: -0.216 local terms energy: -288.709225 where: bonds (distance) C4'-P energy: -52.644 bonds (distance) P-C4' energy: -55.005 flat angles C4'-P-C4' energy: -63.970 flat angles P-C4'-P energy: -42.840 tors. eta vs tors. theta energy: -74.250 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1075.274202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.274202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.274202 (E_RNA) where: Base-Base interactions energy: -638.789 where: short stacking energy: -261.710 Base-Backbone interact. energy: -0.972 local terms energy: -255.513541 where: bonds (distance) C4'-P energy: -42.189 bonds (distance) P-C4' energy: -55.376 flat angles C4'-P-C4' energy: -56.319 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -68.039 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1061.043849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.043849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.843849 (E_RNA) where: Base-Base interactions energy: -613.273 where: short stacking energy: -248.933 Base-Backbone interact. energy: 0.783 local terms energy: -270.353718 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -59.122 flat angles P-C4'-P energy: -46.149 tors. eta vs tors. theta energy: -75.994 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1003.827139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.827139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.627139 (E_RNA) where: Base-Base interactions energy: -556.018 where: short stacking energy: -220.264 Base-Backbone interact. energy: -1.567 local terms energy: -268.041868 where: bonds (distance) C4'-P energy: -54.291 bonds (distance) P-C4' energy: -53.165 flat angles C4'-P-C4' energy: -51.226 flat angles P-C4'-P energy: -44.383 tors. eta vs tors. theta energy: -64.977 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -996.671869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.671869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.871869 (E_RNA) where: Base-Base interactions energy: -580.696 where: short stacking energy: -229.331 Base-Backbone interact. energy: -0.752 local terms energy: -242.424647 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -51.931 flat angles P-C4'-P energy: -37.038 tors. eta vs tors. theta energy: -67.006 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -973.246374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.246374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.646374 (E_RNA) where: Base-Base interactions energy: -568.302 where: short stacking energy: -228.718 Base-Backbone interact. energy: 6.271 local terms energy: -236.614835 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -55.862 flat angles C4'-P-C4' energy: -56.746 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -62.476 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -906.660354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.660354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.460354 (E_RNA) where: Base-Base interactions energy: -511.757 where: short stacking energy: -184.391 Base-Backbone interact. energy: -0.272 local terms energy: -216.431584 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -47.810 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -44.522 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -904.070506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.070506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.270506 (E_RNA) where: Base-Base interactions energy: -514.659 where: short stacking energy: -207.697 Base-Backbone interact. energy: 5.717 local terms energy: -222.328614 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -54.028 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -56.710 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1126.157039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.157039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.357039 (E_RNA) where: Base-Base interactions energy: -666.636 where: short stacking energy: -252.534 Base-Backbone interact. energy: -0.533 local terms energy: -286.188627 where: bonds (distance) C4'-P energy: -59.386 bonds (distance) P-C4' energy: -54.348 flat angles C4'-P-C4' energy: -60.101 flat angles P-C4'-P energy: -39.689 tors. eta vs tors. theta energy: -72.665 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1098.092591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.092591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.492591 (E_RNA) where: Base-Base interactions energy: -627.478 where: short stacking energy: -259.292 Base-Backbone interact. energy: -0.227 local terms energy: -295.787632 where: bonds (distance) C4'-P energy: -58.484 bonds (distance) P-C4' energy: -55.459 flat angles C4'-P-C4' energy: -59.678 flat angles P-C4'-P energy: -41.150 tors. eta vs tors. theta energy: -81.016 Dist. restrs. and SS energy: -174.600 (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: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1073.272861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.272861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.072861 (E_RNA) where: Base-Base interactions energy: -622.483 where: short stacking energy: -269.006 Base-Backbone interact. energy: -0.570 local terms energy: -272.020032 where: bonds (distance) C4'-P energy: -56.060 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -53.146 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -79.705 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1080.080192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.080192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.880192 (E_RNA) where: Base-Base interactions energy: -623.270 where: short stacking energy: -250.295 Base-Backbone interact. energy: -1.409 local terms energy: -277.200794 where: bonds (distance) C4'-P energy: -55.305 bonds (distance) P-C4' energy: -53.871 flat angles C4'-P-C4' energy: -56.138 flat angles P-C4'-P energy: -38.986 tors. eta vs tors. theta energy: -72.901 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1071.311660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.311660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.711660 (E_RNA) where: Base-Base interactions energy: -640.516 where: short stacking energy: -257.193 Base-Backbone interact. energy: -0.412 local terms energy: -255.783974 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -59.600 flat angles P-C4'-P energy: -37.505 tors. eta vs tors. theta energy: -76.396 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1020.679503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.679503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.279503 (E_RNA) where: Base-Base interactions energy: -593.535 where: short stacking energy: -244.408 Base-Backbone interact. energy: -1.094 local terms energy: -249.650658 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -54.461 flat angles C4'-P-C4' energy: -48.863 flat angles P-C4'-P energy: -37.955 tors. eta vs tors. theta energy: -70.875 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1000.510436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.510436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.910436 (E_RNA) where: Base-Base interactions energy: -579.287 where: short stacking energy: -241.714 Base-Backbone interact. energy: 0.179 local terms energy: -246.803118 where: bonds (distance) C4'-P energy: -55.257 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -59.738 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -66.562 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -974.008693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.008693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.608693 (E_RNA) where: Base-Base interactions energy: -557.910 where: short stacking energy: -216.896 Base-Backbone interact. energy: 0.055 local terms energy: -248.753547 where: bonds (distance) C4'-P energy: -48.329 bonds (distance) P-C4' energy: -52.211 flat angles C4'-P-C4' energy: -53.865 flat angles P-C4'-P energy: -35.955 tors. eta vs tors. theta energy: -58.393 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -891.448701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.448701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.848701 (E_RNA) where: Base-Base interactions energy: -524.067 where: short stacking energy: -192.240 Base-Backbone interact. energy: -0.810 local terms energy: -191.971445 where: bonds (distance) C4'-P energy: -46.509 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -55.149 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -914.071450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.071450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.871450 (E_RNA) where: Base-Base interactions energy: -512.091 where: short stacking energy: -202.655 Base-Backbone interact. energy: -0.159 local terms energy: -232.622272 where: bonds (distance) C4'-P energy: -44.998 bonds (distance) P-C4' energy: -39.918 flat angles C4'-P-C4' energy: -51.573 flat angles P-C4'-P energy: -37.080 tors. eta vs tors. theta energy: -59.053 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1139.193613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.193613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.193613 (E_RNA) where: Base-Base interactions energy: -669.523 where: short stacking energy: -276.300 Base-Backbone interact. energy: -0.118 local terms energy: -289.552498 where: bonds (distance) C4'-P energy: -49.570 bonds (distance) P-C4' energy: -48.767 flat angles C4'-P-C4' energy: -63.780 flat angles P-C4'-P energy: -44.205 tors. eta vs tors. theta energy: -83.230 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1102.925294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.925294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.725294 (E_RNA) where: Base-Base interactions energy: -659.356 where: short stacking energy: -246.495 Base-Backbone interact. energy: -0.539 local terms energy: -264.829601 where: bonds (distance) C4'-P energy: -50.139 bonds (distance) P-C4' energy: -55.179 flat angles C4'-P-C4' energy: -52.848 flat angles P-C4'-P energy: -37.110 tors. eta vs tors. theta energy: -69.554 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1101.583006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.583006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.383006 (E_RNA) where: Base-Base interactions energy: -651.007 where: short stacking energy: -267.304 Base-Backbone interact. energy: -0.602 local terms energy: -271.773467 where: bonds (distance) C4'-P energy: -56.221 bonds (distance) P-C4' energy: -49.823 flat angles C4'-P-C4' energy: -52.483 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -79.340 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1056.332595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.332595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.732595 (E_RNA) where: Base-Base interactions energy: -614.051 where: short stacking energy: -253.872 Base-Backbone interact. energy: -0.039 local terms energy: -267.642446 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -54.771 flat angles C4'-P-C4' energy: -56.552 flat angles P-C4'-P energy: -35.457 tors. eta vs tors. theta energy: -77.073 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1031.715829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.715829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.115829 (E_RNA) where: Base-Base interactions energy: -592.801 where: short stacking energy: -250.614 Base-Backbone interact. energy: -0.217 local terms energy: -264.097288 where: bonds (distance) C4'-P energy: -49.015 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -59.161 flat angles P-C4'-P energy: -38.499 tors. eta vs tors. theta energy: -72.057 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1031.195871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.195871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.995871 (E_RNA) where: Base-Base interactions energy: -608.365 where: short stacking energy: -239.820 Base-Backbone interact. energy: -0.719 local terms energy: -243.911294 where: bonds (distance) C4'-P energy: -53.947 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -51.449 flat angles P-C4'-P energy: -37.311 tors. eta vs tors. theta energy: -69.535 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -990.244161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.244161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.644161 (E_RNA) where: Base-Base interactions energy: -570.644 where: short stacking energy: -240.564 Base-Backbone interact. energy: 4.071 local terms energy: -249.071205 where: bonds (distance) C4'-P energy: -49.987 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -44.277 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -77.503 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -953.869267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.869267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.669267 (E_RNA) where: Base-Base interactions energy: -551.649 where: short stacking energy: -204.748 Base-Backbone interact. energy: -0.747 local terms energy: -223.273090 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -53.114 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -54.913 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -874.843925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.843925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.443925 (E_RNA) where: Base-Base interactions energy: -476.856 where: short stacking energy: -191.359 Base-Backbone interact. energy: 3.756 local terms energy: -234.344531 where: bonds (distance) C4'-P energy: -47.353 bonds (distance) P-C4' energy: -42.277 flat angles C4'-P-C4' energy: -60.656 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -895.314971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.314971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.514971 (E_RNA) where: Base-Base interactions energy: -515.922 where: short stacking energy: -188.323 Base-Backbone interact. energy: 3.401 local terms energy: -209.993959 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -44.503 flat angles C4'-P-C4' energy: -51.185 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1146.958113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.958113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.758113 (E_RNA) where: Base-Base interactions energy: -674.001 where: short stacking energy: -266.427 Base-Backbone interact. energy: -2.497 local terms energy: -292.260581 where: bonds (distance) C4'-P energy: -51.429 bonds (distance) P-C4' energy: -60.894 flat angles C4'-P-C4' energy: -57.529 flat angles P-C4'-P energy: -45.399 tors. eta vs tors. theta energy: -77.010 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1125.732972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.732972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.532972 (E_RNA) where: Base-Base interactions energy: -648.053 where: short stacking energy: -277.337 Base-Backbone interact. energy: -0.624 local terms energy: -298.855518 where: bonds (distance) C4'-P energy: -59.336 bonds (distance) P-C4' energy: -54.868 flat angles C4'-P-C4' energy: -58.303 flat angles P-C4'-P energy: -42.047 tors. eta vs tors. theta energy: -84.302 Dist. restrs. and SS energy: -178.200 (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: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1094.840014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.840014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.840014 (E_RNA) where: Base-Base interactions energy: -653.067 where: short stacking energy: -250.947 Base-Backbone interact. energy: 0.503 local terms energy: -262.275901 where: bonds (distance) C4'-P energy: -43.586 bonds (distance) P-C4' energy: -61.380 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -36.620 tors. eta vs tors. theta energy: -71.432 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1060.923664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.923664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.523664 (E_RNA) where: Base-Base interactions energy: -617.623 where: short stacking energy: -271.711 Base-Backbone interact. energy: -0.942 local terms energy: -265.958652 where: bonds (distance) C4'-P energy: -59.333 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -62.803 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -76.418 Dist. restrs. and SS energy: -176.400 (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: 207 Temperature: 1.100000 Total energy: -1026.285588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.285588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.285588 (E_RNA) where: Base-Base interactions energy: -586.375 where: short stacking energy: -244.621 Base-Backbone interact. energy: -0.928 local terms energy: -258.982906 where: bonds (distance) C4'-P energy: -50.720 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -53.781 flat angles P-C4'-P energy: -39.568 tors. eta vs tors. theta energy: -66.358 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1040.156433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.156433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.556433 (E_RNA) where: Base-Base interactions energy: -598.868 where: short stacking energy: -235.998 Base-Backbone interact. energy: -1.752 local terms energy: -264.935874 where: bonds (distance) C4'-P energy: -47.805 bonds (distance) P-C4' energy: -58.439 flat angles C4'-P-C4' energy: -51.059 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -73.313 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -990.153695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.153695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.753695 (E_RNA) where: Base-Base interactions energy: -565.389 where: short stacking energy: -217.191 Base-Backbone interact. energy: -0.576 local terms energy: -247.789085 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -45.045 flat angles C4'-P-C4' energy: -56.520 flat angles P-C4'-P energy: -38.580 tors. eta vs tors. theta energy: -62.854 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -940.275784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.275784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.075784 (E_RNA) where: Base-Base interactions energy: -539.507 where: short stacking energy: -207.277 Base-Backbone interact. energy: -0.806 local terms energy: -221.762697 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -50.794 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: -62.808 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -916.224651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.224651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.824651 (E_RNA) where: Base-Base interactions energy: -526.978 where: short stacking energy: -200.392 Base-Backbone interact. energy: 3.302 local terms energy: -216.148936 where: bonds (distance) C4'-P energy: -44.754 bonds (distance) P-C4' energy: -43.016 flat angles C4'-P-C4' energy: -59.189 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -894.159981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.159981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.559981 (E_RNA) where: Base-Base interactions energy: -514.390 where: short stacking energy: -177.437 Base-Backbone interact. energy: -1.314 local terms energy: -203.855946 where: bonds (distance) C4'-P energy: -34.588 bonds (distance) P-C4' energy: -48.036 flat angles C4'-P-C4' energy: -49.462 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1151.542123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.542123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.342123 (E_RNA) where: Base-Base interactions energy: -673.089 where: short stacking energy: -271.666 Base-Backbone interact. energy: -0.311 local terms energy: -299.941871 where: bonds (distance) C4'-P energy: -53.520 bonds (distance) P-C4' energy: -56.186 flat angles C4'-P-C4' energy: -67.112 flat angles P-C4'-P energy: -42.470 tors. eta vs tors. theta energy: -80.653 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1111.845019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.845019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.845019 (E_RNA) where: Base-Base interactions energy: -646.540 where: short stacking energy: -262.472 Base-Backbone interact. energy: -1.248 local terms energy: -284.057281 where: bonds (distance) C4'-P energy: -53.768 bonds (distance) P-C4' energy: -54.447 flat angles C4'-P-C4' energy: -63.079 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -77.758 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1111.088490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.088490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.888490 (E_RNA) where: Base-Base interactions energy: -665.890 where: short stacking energy: -253.474 Base-Backbone interact. energy: -0.135 local terms energy: -266.862896 where: bonds (distance) C4'-P energy: -50.657 bonds (distance) P-C4' energy: -49.393 flat angles C4'-P-C4' energy: -59.331 flat angles P-C4'-P energy: -35.463 tors. eta vs tors. theta energy: -72.019 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1072.222535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.222535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.022535 (E_RNA) where: Base-Base interactions energy: -605.820 where: short stacking energy: -256.953 Base-Backbone interact. energy: -1.041 local terms energy: -287.162036 where: bonds (distance) C4'-P energy: -47.745 bonds (distance) P-C4' energy: -47.493 flat angles C4'-P-C4' energy: -60.039 flat angles P-C4'-P energy: -47.947 tors. eta vs tors. theta energy: -83.938 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1007.913830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.913830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.313830 (E_RNA) where: Base-Base interactions energy: -583.534 where: short stacking energy: -240.031 Base-Backbone interact. energy: -1.305 local terms energy: -257.474390 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -55.745 flat angles C4'-P-C4' energy: -53.364 flat angles P-C4'-P energy: -39.745 tors. eta vs tors. theta energy: -61.338 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1030.704947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.704947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.304947 (E_RNA) where: Base-Base interactions energy: -619.170 where: short stacking energy: -243.854 Base-Backbone interact. energy: -0.119 local terms energy: -235.015324 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -57.324 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -69.731 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -967.045719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.045719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.645719 (E_RNA) where: Base-Base interactions energy: -545.997 where: short stacking energy: -216.914 Base-Backbone interact. energy: -0.899 local terms energy: -243.749268 where: bonds (distance) C4'-P energy: -48.320 bonds (distance) P-C4' energy: -52.665 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -65.227 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -988.023493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.023493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.423493 (E_RNA) where: Base-Base interactions energy: -559.060 where: short stacking energy: -229.187 Base-Backbone interact. energy: -2.209 local terms energy: -252.154341 where: bonds (distance) C4'-P energy: -50.212 bonds (distance) P-C4' energy: -52.654 flat angles C4'-P-C4' energy: -54.395 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -63.649 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -949.103373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.103373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.103373 (E_RNA) where: Base-Base interactions energy: -536.148 where: short stacking energy: -215.802 Base-Backbone interact. energy: 1.084 local terms energy: -243.039644 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -61.986 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -67.976 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -873.078580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.078580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.878580 (E_RNA) where: Base-Base interactions energy: -511.078 where: short stacking energy: -174.258 Base-Backbone interact. energy: 4.552 local terms energy: -197.351915 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -41.338 flat angles C4'-P-C4' energy: -43.477 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -42.507 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1144.104928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.104928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.904928 (E_RNA) where: Base-Base interactions energy: -666.329 where: short stacking energy: -281.527 Base-Backbone interact. energy: -0.224 local terms energy: -299.351896 where: bonds (distance) C4'-P energy: -55.559 bonds (distance) P-C4' energy: -57.165 flat angles C4'-P-C4' energy: -55.285 flat angles P-C4'-P energy: -46.656 tors. eta vs tors. theta energy: -84.687 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1121.674349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.674349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.674349 (E_RNA) where: Base-Base interactions energy: -663.963 where: short stacking energy: -270.631 Base-Backbone interact. energy: 0.601 local terms energy: -278.311993 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -57.079 flat angles C4'-P-C4' energy: -57.209 flat angles P-C4'-P energy: -42.712 tors. eta vs tors. theta energy: -79.086 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1094.500127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.500127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.300127 (E_RNA) where: Base-Base interactions energy: -643.162 where: short stacking energy: -247.566 Base-Backbone interact. energy: -2.370 local terms energy: -270.767960 where: bonds (distance) C4'-P energy: -53.582 bonds (distance) P-C4' energy: -50.317 flat angles C4'-P-C4' energy: -56.882 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -76.432 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1072.048182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.048182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.848182 (E_RNA) where: Base-Base interactions energy: -617.327 where: short stacking energy: -254.000 Base-Backbone interact. energy: -0.226 local terms energy: -276.295303 where: bonds (distance) C4'-P energy: -56.182 bonds (distance) P-C4' energy: -51.678 flat angles C4'-P-C4' energy: -54.247 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -79.925 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -989.377914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.377914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.977914 (E_RNA) where: Base-Base interactions energy: -575.988 where: short stacking energy: -239.356 Base-Backbone interact. energy: -0.091 local terms energy: -236.899147 where: bonds (distance) C4'-P energy: -50.412 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -48.487 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -61.951 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1003.382507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.382507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.982507 (E_RNA) where: Base-Base interactions energy: -581.641 where: short stacking energy: -230.691 Base-Backbone interact. energy: -0.134 local terms energy: -245.207545 where: bonds (distance) C4'-P energy: -46.004 bonds (distance) P-C4' energy: -51.146 flat angles C4'-P-C4' energy: -60.518 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -63.686 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1026.309395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.309395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.909395 (E_RNA) where: Base-Base interactions energy: -602.179 where: short stacking energy: -238.945 Base-Backbone interact. energy: -0.616 local terms energy: -247.114367 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -52.767 flat angles C4'-P-C4' energy: -51.414 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -72.136 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -963.003697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.003697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.803697 (E_RNA) where: Base-Base interactions energy: -544.114 where: short stacking energy: -216.498 Base-Backbone interact. energy: -1.204 local terms energy: -239.486171 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -50.353 flat angles C4'-P-C4' energy: -50.220 flat angles P-C4'-P energy: -35.078 tors. eta vs tors. theta energy: -63.278 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -935.945340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.945340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.745340 (E_RNA) where: Base-Base interactions energy: -521.728 where: short stacking energy: -196.150 Base-Backbone interact. energy: -1.192 local terms energy: -234.826014 where: bonds (distance) C4'-P energy: -49.688 bonds (distance) P-C4' energy: -39.035 flat angles C4'-P-C4' energy: -55.232 flat angles P-C4'-P energy: -41.835 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -859.166656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.166656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.966656 (E_RNA) where: Base-Base interactions energy: -489.331 where: short stacking energy: -176.363 Base-Backbone interact. energy: -1.065 local terms energy: -208.570203 where: bonds (distance) C4'-P energy: -49.865 bonds (distance) P-C4' energy: -39.918 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -32.381 tors. eta vs tors. theta energy: -43.048 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1136.998589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.998589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.998589 (E_RNA) where: Base-Base interactions energy: -667.883 where: short stacking energy: -285.367 Base-Backbone interact. energy: -1.082 local terms energy: -288.033404 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -62.657 flat angles C4'-P-C4' energy: -60.166 flat angles P-C4'-P energy: -38.134 tors. eta vs tors. theta energy: -81.884 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1114.525900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.525900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.325900 (E_RNA) where: Base-Base interactions energy: -651.664 where: short stacking energy: -276.961 Base-Backbone interact. energy: 1.449 local terms energy: -286.110910 where: bonds (distance) C4'-P energy: -53.305 bonds (distance) P-C4' energy: -49.393 flat angles C4'-P-C4' energy: -58.549 flat angles P-C4'-P energy: -45.188 tors. eta vs tors. theta energy: -79.677 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1101.743077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.743077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.343077 (E_RNA) where: Base-Base interactions energy: -637.653 where: short stacking energy: -256.444 Base-Backbone interact. energy: -0.767 local terms energy: -286.923264 where: bonds (distance) C4'-P energy: -45.884 bonds (distance) P-C4' energy: -56.211 flat angles C4'-P-C4' energy: -64.550 flat angles P-C4'-P energy: -41.281 tors. eta vs tors. theta energy: -78.997 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1067.713574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.713574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.713574 (E_RNA) where: Base-Base interactions energy: -621.144 where: short stacking energy: -252.914 Base-Backbone interact. energy: -0.679 local terms energy: -265.890448 where: bonds (distance) C4'-P energy: -48.233 bonds (distance) P-C4' energy: -56.375 flat angles C4'-P-C4' energy: -50.358 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -76.344 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1038.006960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.006960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.606960 (E_RNA) where: Base-Base interactions energy: -610.332 where: short stacking energy: -241.386 Base-Backbone interact. energy: -0.809 local terms energy: -250.465693 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -55.296 flat angles C4'-P-C4' energy: -58.903 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -68.884 Dist. restrs. and SS energy: -176.400 (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: 210 Temperature: 1.150000 Total energy: -998.100623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.100623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.300623 (E_RNA) where: Base-Base interactions energy: -568.452 where: short stacking energy: -217.912 Base-Backbone interact. energy: -1.132 local terms energy: -255.716755 where: bonds (distance) C4'-P energy: -46.834 bonds (distance) P-C4' energy: -46.637 flat angles C4'-P-C4' energy: -61.985 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -64.088 Dist. restrs. and SS energy: -172.800 (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: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1012.745787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.745787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.745787 (E_RNA) where: Base-Base interactions energy: -571.232 where: short stacking energy: -232.363 Base-Backbone interact. energy: -0.363 local terms energy: -261.150662 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -52.409 flat angles C4'-P-C4' energy: -60.552 flat angles P-C4'-P energy: -38.622 tors. eta vs tors. theta energy: -67.318 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -943.351946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.351946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.551946 (E_RNA) where: Base-Base interactions energy: -533.885 where: short stacking energy: -208.860 Base-Backbone interact. energy: 3.107 local terms energy: -239.773660 where: bonds (distance) C4'-P energy: -46.773 bonds (distance) P-C4' energy: -55.656 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -61.149 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -912.853387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.853387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.853387 (E_RNA) where: Base-Base interactions energy: -514.644 where: short stacking energy: -208.981 Base-Backbone interact. energy: 0.268 local terms energy: -227.477060 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -51.710 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -53.373 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -877.264440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.264440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.464440 (E_RNA) where: Base-Base interactions energy: -506.945 where: short stacking energy: -175.146 Base-Backbone interact. energy: 0.064 local terms energy: -197.583750 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -41.101 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1132.184692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.184692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.184692 (E_RNA) where: Base-Base interactions energy: -648.919 where: short stacking energy: -271.135 Base-Backbone interact. energy: -0.597 local terms energy: -302.668154 where: bonds (distance) C4'-P energy: -49.715 bonds (distance) P-C4' energy: -61.213 flat angles C4'-P-C4' energy: -65.196 flat angles P-C4'-P energy: -49.037 tors. eta vs tors. theta energy: -77.507 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1111.719185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.719185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.319185 (E_RNA) where: Base-Base interactions energy: -647.091 where: short stacking energy: -264.186 Base-Backbone interact. energy: -1.174 local terms energy: -287.054291 where: bonds (distance) C4'-P energy: -54.339 bonds (distance) P-C4' energy: -60.405 flat angles C4'-P-C4' energy: -58.292 flat angles P-C4'-P energy: -36.947 tors. eta vs tors. theta energy: -77.072 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1101.730225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.730225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.330225 (E_RNA) where: Base-Base interactions energy: -642.901 where: short stacking energy: -253.404 Base-Backbone interact. energy: -0.371 local terms energy: -282.057767 where: bonds (distance) C4'-P energy: -56.438 bonds (distance) P-C4' energy: -53.701 flat angles C4'-P-C4' energy: -64.741 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -70.971 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1058.242594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.242594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.042594 (E_RNA) where: Base-Base interactions energy: -610.155 where: short stacking energy: -254.636 Base-Backbone interact. energy: 1.224 local terms energy: -271.110841 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -54.439 flat angles C4'-P-C4' energy: -57.932 flat angles P-C4'-P energy: -39.928 tors. eta vs tors. theta energy: -74.162 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1060.306880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.306880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.906880 (E_RNA) where: Base-Base interactions energy: -605.465 where: short stacking energy: -230.497 Base-Backbone interact. energy: 1.958 local terms energy: -280.399946 where: bonds (distance) C4'-P energy: -56.350 bonds (distance) P-C4' energy: -52.616 flat angles C4'-P-C4' energy: -57.714 flat angles P-C4'-P energy: -46.142 tors. eta vs tors. theta energy: -67.578 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1044.583292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.583292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.383292 (E_RNA) where: Base-Base interactions energy: -592.295 where: short stacking energy: -232.434 Base-Backbone interact. energy: -1.604 local terms energy: -272.484342 where: bonds (distance) C4'-P energy: -53.184 bonds (distance) P-C4' energy: -52.501 flat angles C4'-P-C4' energy: -61.007 flat angles P-C4'-P energy: -38.605 tors. eta vs tors. theta energy: -67.187 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -985.645159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.645159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.445159 (E_RNA) where: Base-Base interactions energy: -584.468 where: short stacking energy: -245.489 Base-Backbone interact. energy: -1.491 local terms energy: -230.486861 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -52.256 flat angles P-C4'-P energy: -39.392 tors. eta vs tors. theta energy: -66.946 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -920.517256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.517256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.917256 (E_RNA) where: Base-Base interactions energy: -524.128 where: short stacking energy: -198.536 Base-Backbone interact. energy: -0.248 local terms energy: -221.541637 where: bonds (distance) C4'-P energy: -45.402 bonds (distance) P-C4' energy: -40.884 flat angles C4'-P-C4' energy: -50.547 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -56.047 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -960.666379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.666379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.466379 (E_RNA) where: Base-Base interactions energy: -544.953 where: short stacking energy: -215.651 Base-Backbone interact. energy: 2.645 local terms energy: -240.158517 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -55.235 flat angles P-C4'-P energy: -39.194 tors. eta vs tors. theta energy: -66.363 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -871.209081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.209081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.809081 (E_RNA) where: Base-Base interactions energy: -501.094 where: short stacking energy: -175.522 Base-Backbone interact. energy: -0.481 local terms energy: -202.234586 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -47.339 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1125.421006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.421006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.421006 (E_RNA) where: Base-Base interactions energy: -673.018 where: short stacking energy: -256.986 Base-Backbone interact. energy: -0.622 local terms energy: -271.781143 where: bonds (distance) C4'-P energy: -51.286 bonds (distance) P-C4' energy: -54.691 flat angles C4'-P-C4' energy: -57.361 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -71.393 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1114.816798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.816798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.416798 (E_RNA) where: Base-Base interactions energy: -639.303 where: short stacking energy: -272.671 Base-Backbone interact. energy: -0.146 local terms energy: -298.968253 where: bonds (distance) C4'-P energy: -58.591 bonds (distance) P-C4' energy: -52.351 flat angles C4'-P-C4' energy: -59.376 flat angles P-C4'-P energy: -49.090 tors. eta vs tors. theta energy: -79.560 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1085.115509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.115509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.915509 (E_RNA) where: Base-Base interactions energy: -639.796 where: short stacking energy: -247.771 Base-Backbone interact. energy: -0.085 local terms energy: -267.034633 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -48.060 flat angles C4'-P-C4' energy: -59.726 flat angles P-C4'-P energy: -38.367 tors. eta vs tors. theta energy: -75.463 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1081.165380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.165380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.165380 (E_RNA) where: Base-Base interactions energy: -636.319 where: short stacking energy: -256.004 Base-Backbone interact. energy: -3.030 local terms energy: -261.816600 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -53.239 flat angles C4'-P-C4' energy: -55.019 flat angles P-C4'-P energy: -36.067 tors. eta vs tors. theta energy: -70.120 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1048.995703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.995703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.995703 (E_RNA) where: Base-Base interactions energy: -602.825 where: short stacking energy: -240.986 Base-Backbone interact. energy: -0.113 local terms energy: -275.057999 where: bonds (distance) C4'-P energy: -48.160 bonds (distance) P-C4' energy: -56.410 flat angles C4'-P-C4' energy: -60.353 flat angles P-C4'-P energy: -41.867 tors. eta vs tors. theta energy: -68.268 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1022.771103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.771103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.571103 (E_RNA) where: Base-Base interactions energy: -590.545 where: short stacking energy: -238.575 Base-Backbone interact. energy: -0.793 local terms energy: -253.232476 where: bonds (distance) C4'-P energy: -52.818 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -50.301 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -65.509 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -965.269891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.269891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.869891 (E_RNA) where: Base-Base interactions energy: -527.943 where: short stacking energy: -222.737 Base-Backbone interact. energy: 1.678 local terms energy: -262.604187 where: bonds (distance) C4'-P energy: -55.452 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -59.982 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -63.775 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -980.474082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.474082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.474082 (E_RNA) where: Base-Base interactions energy: -554.621 where: short stacking energy: -220.038 Base-Backbone interact. energy: 0.702 local terms energy: -255.555668 where: bonds (distance) C4'-P energy: -52.663 bonds (distance) P-C4' energy: -51.821 flat angles C4'-P-C4' energy: -48.293 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -68.986 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -934.973373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.973373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.573373 (E_RNA) where: Base-Base interactions energy: -539.149 where: short stacking energy: -191.835 Base-Backbone interact. energy: 0.603 local terms energy: -220.026947 where: bonds (distance) C4'-P energy: -48.819 bonds (distance) P-C4' energy: -46.423 flat angles C4'-P-C4' energy: -46.362 flat angles P-C4'-P energy: -35.723 tors. eta vs tors. theta energy: -42.701 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -839.500147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.500147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.900147 (E_RNA) where: Base-Base interactions energy: -481.917 where: short stacking energy: -160.817 Base-Backbone interact. energy: 3.260 local terms energy: -186.243330 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -35.386 flat angles C4'-P-C4' energy: -39.577 flat angles P-C4'-P energy: -43.122 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1138.075017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.075017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.275017 (E_RNA) where: Base-Base interactions energy: -677.117 where: short stacking energy: -264.474 Base-Backbone interact. energy: -1.595 local terms energy: -286.562770 where: bonds (distance) C4'-P energy: -54.605 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -67.502 flat angles P-C4'-P energy: -43.215 tors. eta vs tors. theta energy: -74.843 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1121.358075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.358075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.958075 (E_RNA) where: Base-Base interactions energy: -661.929 where: short stacking energy: -275.066 Base-Backbone interact. energy: -1.316 local terms energy: -281.712091 where: bonds (distance) C4'-P energy: -53.424 bonds (distance) P-C4' energy: -52.075 flat angles C4'-P-C4' energy: -58.888 flat angles P-C4'-P energy: -38.291 tors. eta vs tors. theta energy: -79.034 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1085.761518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.761518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.161518 (E_RNA) where: Base-Base interactions energy: -635.617 where: short stacking energy: -264.947 Base-Backbone interact. energy: -1.855 local terms energy: -273.689622 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -57.438 flat angles C4'-P-C4' energy: -51.544 flat angles P-C4'-P energy: -44.842 tors. eta vs tors. theta energy: -77.094 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1070.368274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.368274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.968274 (E_RNA) where: Base-Base interactions energy: -619.837 where: short stacking energy: -246.517 Base-Backbone interact. energy: -0.546 local terms energy: -273.585293 where: bonds (distance) C4'-P energy: -53.694 bonds (distance) P-C4' energy: -51.732 flat angles C4'-P-C4' energy: -58.439 flat angles P-C4'-P energy: -39.027 tors. eta vs tors. theta energy: -70.693 Dist. restrs. and SS energy: -176.400 (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: 213 Temperature: 1.100000 Total energy: -1048.861921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.861921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.461921 (E_RNA) where: Base-Base interactions energy: -605.333 where: short stacking energy: -242.020 Base-Backbone interact. energy: -1.196 local terms energy: -265.932759 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -51.047 flat angles C4'-P-C4' energy: -47.981 flat angles P-C4'-P energy: -40.501 tors. eta vs tors. theta energy: -80.343 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1042.459442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.459442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.259442 (E_RNA) where: Base-Base interactions energy: -608.919 where: short stacking energy: -233.887 Base-Backbone interact. energy: -1.899 local terms energy: -253.441589 where: bonds (distance) C4'-P energy: -55.100 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -55.071 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -64.492 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -958.621377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.621377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.021377 (E_RNA) where: Base-Base interactions energy: -534.885 where: short stacking energy: -222.037 Base-Backbone interact. energy: 1.965 local terms energy: -251.101973 where: bonds (distance) C4'-P energy: -51.614 bonds (distance) P-C4' energy: -53.451 flat angles C4'-P-C4' energy: -52.914 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -66.612 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -964.347196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.347196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.547196 (E_RNA) where: Base-Base interactions energy: -547.024 where: short stacking energy: -217.382 Base-Backbone interact. energy: -0.153 local terms energy: -244.370377 where: bonds (distance) C4'-P energy: -50.983 bonds (distance) P-C4' energy: -45.032 flat angles C4'-P-C4' energy: -49.463 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -69.071 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -953.228427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.228427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.828427 (E_RNA) where: Base-Base interactions energy: -545.973 where: short stacking energy: -216.793 Base-Backbone interact. energy: -1.000 local terms energy: -229.855263 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -45.737 flat angles C4'-P-C4' energy: -53.248 flat angles P-C4'-P energy: -39.527 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -871.179909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.179909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.179909 (E_RNA) where: Base-Base interactions energy: -484.996 where: short stacking energy: -180.142 Base-Backbone interact. energy: -0.320 local terms energy: -214.863613 where: bonds (distance) C4'-P energy: -33.063 bonds (distance) P-C4' energy: -58.412 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1122.431469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.431469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.431469 (E_RNA) where: Base-Base interactions energy: -661.716 where: short stacking energy: -267.424 Base-Backbone interact. energy: -0.048 local terms energy: -280.666654 where: bonds (distance) C4'-P energy: -50.016 bonds (distance) P-C4' energy: -55.322 flat angles C4'-P-C4' energy: -69.355 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -73.866 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1079.279510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.279510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.079510 (E_RNA) where: Base-Base interactions energy: -616.218 where: short stacking energy: -255.380 Base-Backbone interact. energy: -0.689 local terms energy: -284.173170 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -57.663 flat angles C4'-P-C4' energy: -64.387 flat angles P-C4'-P energy: -42.298 tors. eta vs tors. theta energy: -77.313 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1088.029166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.029166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.629166 (E_RNA) where: Base-Base interactions energy: -617.939 where: short stacking energy: -259.523 Base-Backbone interact. energy: 2.999 local terms energy: -296.689473 where: bonds (distance) C4'-P energy: -55.026 bonds (distance) P-C4' energy: -52.066 flat angles C4'-P-C4' energy: -64.951 flat angles P-C4'-P energy: -43.945 tors. eta vs tors. theta energy: -80.702 Dist. restrs. and SS energy: -176.400 (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: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1055.529700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.529700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.129700 (E_RNA) where: Base-Base interactions energy: -608.105 where: short stacking energy: -236.676 Base-Backbone interact. energy: 0.996 local terms energy: -272.020122 where: bonds (distance) C4'-P energy: -52.763 bonds (distance) P-C4' energy: -54.810 flat angles C4'-P-C4' energy: -57.733 flat angles P-C4'-P energy: -38.578 tors. eta vs tors. theta energy: -68.136 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1066.359556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.359556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.359556 (E_RNA) where: Base-Base interactions energy: -622.688 where: short stacking energy: -253.143 Base-Backbone interact. energy: -1.134 local terms energy: -262.537764 where: bonds (distance) C4'-P energy: -47.452 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -61.097 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -70.044 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1037.915610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.915610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.915610 (E_RNA) where: Base-Base interactions energy: -613.554 where: short stacking energy: -240.993 Base-Backbone interact. energy: -0.779 local terms energy: -243.582127 where: bonds (distance) C4'-P energy: -36.995 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -61.411 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -73.624 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -994.872337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.872337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.672337 (E_RNA) where: Base-Base interactions energy: -563.545 where: short stacking energy: -213.586 Base-Backbone interact. energy: 0.269 local terms energy: -253.395960 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -52.202 flat angles C4'-P-C4' energy: -60.012 flat angles P-C4'-P energy: -39.049 tors. eta vs tors. theta energy: -60.937 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -911.194058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.194058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.994058 (E_RNA) where: Base-Base interactions energy: -520.137 where: short stacking energy: -200.508 Base-Backbone interact. energy: -1.202 local terms energy: -211.655091 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -38.024 flat angles C4'-P-C4' energy: -56.616 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -937.525792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.525792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.325792 (E_RNA) where: Base-Base interactions energy: -531.378 where: short stacking energy: -198.840 Base-Backbone interact. energy: -0.287 local terms energy: -227.661275 where: bonds (distance) C4'-P energy: -49.154 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -55.271 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -857.836139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.836139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.436139 (E_RNA) where: Base-Base interactions energy: -507.618 where: short stacking energy: -177.362 Base-Backbone interact. energy: 3.706 local terms energy: -177.524131 where: bonds (distance) C4'-P energy: -35.365 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -45.616 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1138.369099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.369099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.369099 (E_RNA) where: Base-Base interactions energy: -669.402 where: short stacking energy: -277.886 Base-Backbone interact. energy: 2.350 local terms energy: -291.317297 where: bonds (distance) C4'-P energy: -58.921 bonds (distance) P-C4' energy: -48.241 flat angles C4'-P-C4' energy: -57.643 flat angles P-C4'-P energy: -44.729 tors. eta vs tors. theta energy: -81.783 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1080.386852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.386852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.186852 (E_RNA) where: Base-Base interactions energy: -618.242 where: short stacking energy: -259.631 Base-Backbone interact. energy: -1.557 local terms energy: -282.387585 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -54.563 flat angles C4'-P-C4' energy: -56.507 flat angles P-C4'-P energy: -42.952 tors. eta vs tors. theta energy: -79.761 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1112.628616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.628616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.628616 (E_RNA) where: Base-Base interactions energy: -646.535 where: short stacking energy: -271.075 Base-Backbone interact. energy: -0.594 local terms energy: -285.499588 where: bonds (distance) C4'-P energy: -55.419 bonds (distance) P-C4' energy: -54.606 flat angles C4'-P-C4' energy: -61.043 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -79.419 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1066.838819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.838819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.038819 (E_RNA) where: Base-Base interactions energy: -626.908 where: short stacking energy: -252.010 Base-Backbone interact. energy: 0.948 local terms energy: -268.078953 where: bonds (distance) C4'-P energy: -56.493 bonds (distance) P-C4' energy: -55.047 flat angles C4'-P-C4' energy: -51.497 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -71.742 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1047.844335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.844335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.844335 (E_RNA) where: Base-Base interactions energy: -606.918 where: short stacking energy: -236.381 Base-Backbone interact. energy: -1.399 local terms energy: -259.527205 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -48.119 flat angles C4'-P-C4' energy: -55.736 flat angles P-C4'-P energy: -37.073 tors. eta vs tors. theta energy: -71.043 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1009.656809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.656809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.656809 (E_RNA) where: Base-Base interactions energy: -569.492 where: short stacking energy: -232.557 Base-Backbone interact. energy: 0.482 local terms energy: -260.647497 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -57.540 flat angles C4'-P-C4' energy: -54.946 flat angles P-C4'-P energy: -39.929 tors. eta vs tors. theta energy: -66.183 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -938.136839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.136839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.736839 (E_RNA) where: Base-Base interactions energy: -533.775 where: short stacking energy: -212.130 Base-Backbone interact. energy: 0.287 local terms energy: -228.248066 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -52.578 flat angles C4'-P-C4' energy: -50.830 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -56.451 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -960.563599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.563599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.163599 (E_RNA) where: Base-Base interactions energy: -567.354 where: short stacking energy: -221.708 Base-Backbone interact. energy: 2.185 local terms energy: -218.994772 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -53.222 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -53.897 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -937.229188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.229188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.429188 (E_RNA) where: Base-Base interactions energy: -558.540 where: short stacking energy: -230.635 Base-Backbone interact. energy: 2.444 local terms energy: -208.333165 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -43.909 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -60.198 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -877.521592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.521592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.921592 (E_RNA) where: Base-Base interactions energy: -493.452 where: short stacking energy: -187.900 Base-Backbone interact. energy: 2.445 local terms energy: -211.914885 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -47.117 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -53.516 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1129.434587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.434587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.434587 (E_RNA) where: Base-Base interactions energy: -660.004 where: short stacking energy: -284.182 Base-Backbone interact. energy: -0.806 local terms energy: -288.624643 where: bonds (distance) C4'-P energy: -52.744 bonds (distance) P-C4' energy: -50.979 flat angles C4'-P-C4' energy: -63.222 flat angles P-C4'-P energy: -43.026 tors. eta vs tors. theta energy: -78.654 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1094.535169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.535169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.535169 (E_RNA) where: Base-Base interactions energy: -622.815 where: short stacking energy: -257.569 Base-Backbone interact. energy: -0.325 local terms energy: -291.394187 where: bonds (distance) C4'-P energy: -51.519 bonds (distance) P-C4' energy: -51.454 flat angles C4'-P-C4' energy: -59.724 flat angles P-C4'-P energy: -43.679 tors. eta vs tors. theta energy: -85.019 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1101.480543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.480543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.280543 (E_RNA) where: Base-Base interactions energy: -653.872 where: short stacking energy: -265.374 Base-Backbone interact. energy: -0.412 local terms energy: -268.996326 where: bonds (distance) C4'-P energy: -45.864 bonds (distance) P-C4' energy: -59.537 flat angles C4'-P-C4' energy: -58.675 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -70.306 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1065.749005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.749005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.749005 (E_RNA) where: Base-Base interactions energy: -629.963 where: short stacking energy: -243.242 Base-Backbone interact. energy: -0.541 local terms energy: -264.244960 where: bonds (distance) C4'-P energy: -46.881 bonds (distance) P-C4' energy: -51.973 flat angles C4'-P-C4' energy: -54.532 flat angles P-C4'-P energy: -40.913 tors. eta vs tors. theta energy: -69.945 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1023.316913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.316913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.316913 (E_RNA) where: Base-Base interactions energy: -596.641 where: short stacking energy: -239.534 Base-Backbone interact. energy: -0.941 local terms energy: -245.735495 where: bonds (distance) C4'-P energy: -50.535 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -52.592 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -75.832 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -982.857780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.857780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.057780 (E_RNA) where: Base-Base interactions energy: -561.837 where: short stacking energy: -222.530 Base-Backbone interact. energy: -1.309 local terms energy: -246.911694 where: bonds (distance) C4'-P energy: -54.196 bonds (distance) P-C4' energy: -52.800 flat angles C4'-P-C4' energy: -55.468 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -58.015 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -962.209446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.209446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.409446 (E_RNA) where: Base-Base interactions energy: -545.161 where: short stacking energy: -213.309 Base-Backbone interact. energy: -0.546 local terms energy: -243.702605 where: bonds (distance) C4'-P energy: -46.893 bonds (distance) P-C4' energy: -53.697 flat angles C4'-P-C4' energy: -43.221 flat angles P-C4'-P energy: -42.809 tors. eta vs tors. theta energy: -57.083 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -986.926667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.926667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.326667 (E_RNA) where: Base-Base interactions energy: -588.486 where: short stacking energy: -218.518 Base-Backbone interact. energy: 0.408 local terms energy: -224.248795 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -36.034 flat angles C4'-P-C4' energy: -56.753 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -56.889 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -936.777896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.777896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.377896 (E_RNA) where: Base-Base interactions energy: -545.932 where: short stacking energy: -209.391 Base-Backbone interact. energy: -0.157 local terms energy: -214.289695 where: bonds (distance) C4'-P energy: -43.643 bonds (distance) P-C4' energy: -38.008 flat angles C4'-P-C4' energy: -41.071 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -59.294 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -886.509488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.509488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.509488 (E_RNA) where: Base-Base interactions energy: -501.213 where: short stacking energy: -175.381 Base-Backbone interact. energy: -0.805 local terms energy: -204.491483 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -48.345 flat angles C4'-P-C4' energy: -54.248 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -43.044 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1133.578473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.578473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.178473 (E_RNA) where: Base-Base interactions energy: -661.323 where: short stacking energy: -278.349 Base-Backbone interact. energy: 0.577 local terms energy: -296.432500 where: bonds (distance) C4'-P energy: -56.910 bonds (distance) P-C4' energy: -57.328 flat angles C4'-P-C4' energy: -63.751 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -80.860 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1119.076806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.076806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.076806 (E_RNA) where: Base-Base interactions energy: -649.748 where: short stacking energy: -264.962 Base-Backbone interact. energy: -0.978 local terms energy: -288.350685 where: bonds (distance) C4'-P energy: -46.929 bonds (distance) P-C4' energy: -60.442 flat angles C4'-P-C4' energy: -62.892 flat angles P-C4'-P energy: -43.744 tors. eta vs tors. theta energy: -74.345 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1082.958479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.958479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.758479 (E_RNA) where: Base-Base interactions energy: -627.962 where: short stacking energy: -254.717 Base-Backbone interact. energy: -0.143 local terms energy: -276.652952 where: bonds (distance) C4'-P energy: -51.852 bonds (distance) P-C4' energy: -51.821 flat angles C4'-P-C4' energy: -54.389 flat angles P-C4'-P energy: -40.015 tors. eta vs tors. theta energy: -78.576 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1063.390082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.390082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.390082 (E_RNA) where: Base-Base interactions energy: -628.835 where: short stacking energy: -256.062 Base-Backbone interact. energy: 0.120 local terms energy: -254.675456 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -53.521 flat angles P-C4'-P energy: -35.081 tors. eta vs tors. theta energy: -71.326 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1046.164284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.164284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.164284 (E_RNA) where: Base-Base interactions energy: -596.325 where: short stacking energy: -247.456 Base-Backbone interact. energy: -0.388 local terms energy: -269.450798 where: bonds (distance) C4'-P energy: -55.943 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -54.940 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -81.568 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -992.609536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.609536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.409536 (E_RNA) where: Base-Base interactions energy: -575.563 where: short stacking energy: -214.811 Base-Backbone interact. energy: -0.558 local terms energy: -238.288694 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -46.371 flat angles C4'-P-C4' energy: -53.429 flat angles P-C4'-P energy: -37.825 tors. eta vs tors. theta energy: -59.376 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -947.030501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.030501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.630501 (E_RNA) where: Base-Base interactions energy: -535.558 where: short stacking energy: -196.463 Base-Backbone interact. energy: 0.211 local terms energy: -235.284016 where: bonds (distance) C4'-P energy: -48.465 bonds (distance) P-C4' energy: -50.970 flat angles C4'-P-C4' energy: -46.969 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -56.623 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -991.331834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.331834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.131834 (E_RNA) where: Base-Base interactions energy: -577.608 where: short stacking energy: -224.343 Base-Backbone interact. energy: -2.501 local terms energy: -233.023185 where: bonds (distance) C4'-P energy: -49.730 bonds (distance) P-C4' energy: -50.219 flat angles C4'-P-C4' energy: -47.388 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -54.993 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -952.609180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.609180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.409180 (E_RNA) where: Base-Base interactions energy: -541.004 where: short stacking energy: -214.722 Base-Backbone interact. energy: 0.074 local terms energy: -242.478825 where: bonds (distance) C4'-P energy: -47.376 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -57.499 flat angles P-C4'-P energy: -36.694 tors. eta vs tors. theta energy: -59.876 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -903.583963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.583963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.383963 (E_RNA) where: Base-Base interactions energy: -523.692 where: short stacking energy: -197.677 Base-Backbone interact. energy: -0.997 local terms energy: -200.695147 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -38.418 flat angles C4'-P-C4' energy: -47.563 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1123.484314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.484314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.484314 (E_RNA) where: Base-Base interactions energy: -661.360 where: short stacking energy: -270.946 Base-Backbone interact. energy: 0.112 local terms energy: -282.236468 where: bonds (distance) C4'-P energy: -57.379 bonds (distance) P-C4' energy: -58.745 flat angles C4'-P-C4' energy: -63.444 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -74.165 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1108.808124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.808124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.808124 (E_RNA) where: Base-Base interactions energy: -651.231 where: short stacking energy: -261.203 Base-Backbone interact. energy: 0.387 local terms energy: -277.964254 where: bonds (distance) C4'-P energy: -55.413 bonds (distance) P-C4' energy: -54.975 flat angles C4'-P-C4' energy: -58.342 flat angles P-C4'-P energy: -40.817 tors. eta vs tors. theta energy: -68.417 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1066.030884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.030884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.030884 (E_RNA) where: Base-Base interactions energy: -618.203 where: short stacking energy: -260.451 Base-Backbone interact. energy: -1.605 local terms energy: -266.222442 where: bonds (distance) C4'-P energy: -52.857 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -59.726 flat angles P-C4'-P energy: -36.894 tors. eta vs tors. theta energy: -72.788 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1075.263828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.263828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.063828 (E_RNA) where: Base-Base interactions energy: -647.042 where: short stacking energy: -229.999 Base-Backbone interact. energy: 1.513 local terms energy: -251.534277 where: bonds (distance) C4'-P energy: -48.060 bonds (distance) P-C4' energy: -56.240 flat angles C4'-P-C4' energy: -55.944 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -63.697 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1028.416000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.416000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.816000 (E_RNA) where: Base-Base interactions energy: -585.580 where: short stacking energy: -250.865 Base-Backbone interact. energy: 1.257 local terms energy: -269.492882 where: bonds (distance) C4'-P energy: -50.772 bonds (distance) P-C4' energy: -54.445 flat angles C4'-P-C4' energy: -55.558 flat angles P-C4'-P energy: -36.844 tors. eta vs tors. theta energy: -71.873 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1019.421476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.421476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.821476 (E_RNA) where: Base-Base interactions energy: -594.289 where: short stacking energy: -244.862 Base-Backbone interact. energy: -1.371 local terms energy: -249.160833 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -48.093 flat angles C4'-P-C4' energy: -45.912 flat angles P-C4'-P energy: -39.985 tors. eta vs tors. theta energy: -75.427 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -964.919344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.919344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.519344 (E_RNA) where: Base-Base interactions energy: -548.312 where: short stacking energy: -211.725 Base-Backbone interact. energy: 0.086 local terms energy: -240.293465 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -56.513 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -39.322 tors. eta vs tors. theta energy: -57.644 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -959.202154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.202154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.802154 (E_RNA) where: Base-Base interactions energy: -521.201 where: short stacking energy: -207.856 Base-Backbone interact. energy: -0.228 local terms energy: -261.373074 where: bonds (distance) C4'-P energy: -48.848 bonds (distance) P-C4' energy: -51.726 flat angles C4'-P-C4' energy: -60.895 flat angles P-C4'-P energy: -38.356 tors. eta vs tors. theta energy: -61.549 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -933.060419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.060419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.260419 (E_RNA) where: Base-Base interactions energy: -547.904 where: short stacking energy: -220.486 Base-Backbone interact. energy: -0.581 local terms energy: -211.775268 where: bonds (distance) C4'-P energy: -39.544 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -40.509 flat angles P-C4'-P energy: -39.390 tors. eta vs tors. theta energy: -54.198 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -899.274917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.274917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.474917 (E_RNA) where: Base-Base interactions energy: -501.115 where: short stacking energy: -191.509 Base-Backbone interact. energy: -0.607 local terms energy: -224.753301 where: bonds (distance) C4'-P energy: -48.453 bonds (distance) P-C4' energy: -49.856 flat angles C4'-P-C4' energy: -46.604 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -52.101 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1142.194700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.194700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.594700 (E_RNA) where: Base-Base interactions energy: -672.026 where: short stacking energy: -272.709 Base-Backbone interact. energy: -0.892 local terms energy: -294.676787 where: bonds (distance) C4'-P energy: -49.230 bonds (distance) P-C4' energy: -61.766 flat angles C4'-P-C4' energy: -64.509 flat angles P-C4'-P energy: -43.904 tors. eta vs tors. theta energy: -75.267 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1125.742160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.742160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.542160 (E_RNA) where: Base-Base interactions energy: -658.445 where: short stacking energy: -263.161 Base-Backbone interact. energy: -0.827 local terms energy: -288.270807 where: bonds (distance) C4'-P energy: -53.755 bonds (distance) P-C4' energy: -54.117 flat angles C4'-P-C4' energy: -58.837 flat angles P-C4'-P energy: -46.403 tors. eta vs tors. theta energy: -75.159 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1055.746159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.746159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.746159 (E_RNA) where: Base-Base interactions energy: -607.467 where: short stacking energy: -235.583 Base-Backbone interact. energy: -0.558 local terms energy: -267.721130 where: bonds (distance) C4'-P energy: -51.782 bonds (distance) P-C4' energy: -58.630 flat angles C4'-P-C4' energy: -55.384 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -64.934 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1068.483840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.483840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.483840 (E_RNA) where: Base-Base interactions energy: -629.135 where: short stacking energy: -259.671 Base-Backbone interact. energy: -0.358 local terms energy: -258.990679 where: bonds (distance) C4'-P energy: -55.184 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -34.834 tors. eta vs tors. theta energy: -70.214 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1048.598008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.598008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.598008 (E_RNA) where: Base-Base interactions energy: -617.953 where: short stacking energy: -238.861 Base-Backbone interact. energy: 0.598 local terms energy: -251.242541 where: bonds (distance) C4'-P energy: -48.005 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -51.341 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -73.149 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1000.610992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.610992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.210992 (E_RNA) where: Base-Base interactions energy: -581.779 where: short stacking energy: -225.127 Base-Backbone interact. energy: -0.971 local terms energy: -241.461277 where: bonds (distance) C4'-P energy: -43.049 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -51.690 flat angles P-C4'-P energy: -40.602 tors. eta vs tors. theta energy: -62.339 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -953.059997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.059997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.859997 (E_RNA) where: Base-Base interactions energy: -545.989 where: short stacking energy: -214.809 Base-Backbone interact. energy: 1.517 local terms energy: -230.388056 where: bonds (distance) C4'-P energy: -43.458 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -52.312 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -55.780 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -963.110894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.110894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.310894 (E_RNA) where: Base-Base interactions energy: -542.540 where: short stacking energy: -216.996 Base-Backbone interact. energy: -0.776 local terms energy: -246.994768 where: bonds (distance) C4'-P energy: -51.058 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -52.719 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -63.281 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -853.045065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.045065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.045065 (E_RNA) where: Base-Base interactions energy: -483.965 where: short stacking energy: -192.514 Base-Backbone interact. energy: -0.071 local terms energy: -216.009223 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -51.106 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -55.343 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -871.601106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.601106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.001106 (E_RNA) where: Base-Base interactions energy: -497.930 where: short stacking energy: -173.163 Base-Backbone interact. energy: 0.948 local terms energy: -200.019854 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -50.622 flat angles P-C4'-P energy: -32.579 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1130.853827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.853827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.653827 (E_RNA) where: Base-Base interactions energy: -650.771 where: short stacking energy: -268.000 Base-Backbone interact. energy: -1.069 local terms energy: -300.813842 where: bonds (distance) C4'-P energy: -59.592 bonds (distance) P-C4' energy: -60.508 flat angles C4'-P-C4' energy: -64.870 flat angles P-C4'-P energy: -36.293 tors. eta vs tors. theta energy: -79.552 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1108.280319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.280319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.880319 (E_RNA) where: Base-Base interactions energy: -649.617 where: short stacking energy: -254.491 Base-Backbone interact. energy: -0.363 local terms energy: -281.900240 where: bonds (distance) C4'-P energy: -54.274 bonds (distance) P-C4' energy: -55.835 flat angles C4'-P-C4' energy: -60.618 flat angles P-C4'-P energy: -38.022 tors. eta vs tors. theta energy: -73.150 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1073.015868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.015868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.815868 (E_RNA) where: Base-Base interactions energy: -623.357 where: short stacking energy: -254.438 Base-Backbone interact. energy: -1.430 local terms energy: -270.028475 where: bonds (distance) C4'-P energy: -60.128 bonds (distance) P-C4' energy: -51.728 flat angles C4'-P-C4' energy: -53.180 flat angles P-C4'-P energy: -32.637 tors. eta vs tors. theta energy: -72.356 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1063.072257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.072257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.872257 (E_RNA) where: Base-Base interactions energy: -605.647 where: short stacking energy: -241.435 Base-Backbone interact. energy: -0.865 local terms energy: -278.360333 where: bonds (distance) C4'-P energy: -50.861 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -56.776 flat angles P-C4'-P energy: -43.693 tors. eta vs tors. theta energy: -80.038 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1062.927519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.927519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.927519 (E_RNA) where: Base-Base interactions energy: -616.738 where: short stacking energy: -233.140 Base-Backbone interact. energy: 0.803 local terms energy: -266.991693 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -57.358 flat angles C4'-P-C4' energy: -54.941 flat angles P-C4'-P energy: -33.715 tors. eta vs tors. theta energy: -74.300 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -998.322233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.322233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.122233 (E_RNA) where: Base-Base interactions energy: -591.565 where: short stacking energy: -224.869 Base-Backbone interact. energy: 1.428 local terms energy: -229.984927 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -51.201 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -59.826 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -981.084634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.084634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.484634 (E_RNA) where: Base-Base interactions energy: -565.930 where: short stacking energy: -219.267 Base-Backbone interact. energy: -0.610 local terms energy: -239.944930 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -54.789 flat angles C4'-P-C4' energy: -47.131 flat angles P-C4'-P energy: -33.507 tors. eta vs tors. theta energy: -62.555 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -933.975095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.975095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.575095 (E_RNA) where: Base-Base interactions energy: -529.447 where: short stacking energy: -210.899 Base-Backbone interact. energy: -0.289 local terms energy: -227.839647 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -49.203 flat angles C4'-P-C4' energy: -44.285 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -56.166 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -893.191746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.191746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.191746 (E_RNA) where: Base-Base interactions energy: -528.300 where: short stacking energy: -191.073 Base-Backbone interact. energy: 4.168 local terms energy: -198.060194 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -45.168 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -851.177783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.177783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.977783 (E_RNA) where: Base-Base interactions energy: -486.264 where: short stacking energy: -174.967 Base-Backbone interact. energy: 2.020 local terms energy: -206.733881 where: bonds (distance) C4'-P energy: -53.047 bonds (distance) P-C4' energy: -48.348 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1124.925646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.925646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.525646 (E_RNA) where: Base-Base interactions energy: -646.048 where: short stacking energy: -268.432 Base-Backbone interact. energy: 1.444 local terms energy: -303.921702 where: bonds (distance) C4'-P energy: -61.087 bonds (distance) P-C4' energy: -56.682 flat angles C4'-P-C4' energy: -66.315 flat angles P-C4'-P energy: -41.197 tors. eta vs tors. theta energy: -78.641 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1100.345600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.345600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.145600 (E_RNA) where: Base-Base interactions energy: -628.263 where: short stacking energy: -249.694 Base-Backbone interact. energy: -0.507 local terms energy: -293.376445 where: bonds (distance) C4'-P energy: -56.128 bonds (distance) P-C4' energy: -58.287 flat angles C4'-P-C4' energy: -63.178 flat angles P-C4'-P energy: -39.712 tors. eta vs tors. theta energy: -76.071 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1058.880602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.880602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.680602 (E_RNA) where: Base-Base interactions energy: -609.390 where: short stacking energy: -248.918 Base-Backbone interact. energy: -0.674 local terms energy: -270.616476 where: bonds (distance) C4'-P energy: -54.940 bonds (distance) P-C4' energy: -55.843 flat angles C4'-P-C4' energy: -56.113 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -74.626 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1047.097004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.097004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.697004 (E_RNA) where: Base-Base interactions energy: -597.834 where: short stacking energy: -259.382 Base-Backbone interact. energy: -0.673 local terms energy: -272.189950 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -59.566 flat angles P-C4'-P energy: -37.213 tors. eta vs tors. theta energy: -80.277 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1058.702269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.702269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.702269 (E_RNA) where: Base-Base interactions energy: -606.273 where: short stacking energy: -240.269 Base-Backbone interact. energy: -0.529 local terms energy: -271.899556 where: bonds (distance) C4'-P energy: -48.887 bonds (distance) P-C4' energy: -56.713 flat angles C4'-P-C4' energy: -60.535 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -66.795 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1005.361199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.361199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.361199 (E_RNA) where: Base-Base interactions energy: -572.737 where: short stacking energy: -236.940 Base-Backbone interact. energy: -1.358 local terms energy: -260.266752 where: bonds (distance) C4'-P energy: -50.852 bonds (distance) P-C4' energy: -40.703 flat angles C4'-P-C4' energy: -60.296 flat angles P-C4'-P energy: -36.984 tors. eta vs tors. theta energy: -71.433 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1000.256387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.256387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.856387 (E_RNA) where: Base-Base interactions energy: -583.148 where: short stacking energy: -238.580 Base-Backbone interact. energy: -0.663 local terms energy: -240.045662 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -62.319 flat angles P-C4'-P energy: -38.800 tors. eta vs tors. theta energy: -67.035 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -936.605132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.605132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.205132 (E_RNA) where: Base-Base interactions energy: -524.480 where: short stacking energy: -205.029 Base-Backbone interact. energy: 0.087 local terms energy: -235.811586 where: bonds (distance) C4'-P energy: -57.216 bonds (distance) P-C4' energy: -43.966 flat angles C4'-P-C4' energy: -51.726 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -888.052155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.052155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.452155 (E_RNA) where: Base-Base interactions energy: -502.621 where: short stacking energy: -190.380 Base-Backbone interact. energy: -0.397 local terms energy: -210.434430 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -45.065 flat angles P-C4'-P energy: -37.090 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -846.415940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.415940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.215940 (E_RNA) where: Base-Base interactions energy: -477.881 where: short stacking energy: -197.361 Base-Backbone interact. energy: -0.553 local terms energy: -207.782234 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -47.794 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1120.870255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.870255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.470255 (E_RNA) where: Base-Base interactions energy: -643.000 where: short stacking energy: -267.588 Base-Backbone interact. energy: -1.427 local terms energy: -300.043389 where: bonds (distance) C4'-P energy: -60.620 bonds (distance) P-C4' energy: -58.548 flat angles C4'-P-C4' energy: -64.926 flat angles P-C4'-P energy: -37.984 tors. eta vs tors. theta energy: -77.966 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1086.740751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.740751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.540751 (E_RNA) where: Base-Base interactions energy: -626.263 where: short stacking energy: -255.046 Base-Backbone interact. energy: -0.684 local terms energy: -281.593808 where: bonds (distance) C4'-P energy: -50.685 bonds (distance) P-C4' energy: -49.045 flat angles C4'-P-C4' energy: -59.746 flat angles P-C4'-P energy: -47.286 tors. eta vs tors. theta energy: -74.833 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1065.662421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.662421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.262421 (E_RNA) where: Base-Base interactions energy: -606.048 where: short stacking energy: -259.307 Base-Backbone interact. energy: -0.384 local terms energy: -282.829952 where: bonds (distance) C4'-P energy: -54.087 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -60.521 flat angles P-C4'-P energy: -38.538 tors. eta vs tors. theta energy: -78.857 Dist. restrs. and SS energy: -176.400 (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: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1042.488746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.488746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.888746 (E_RNA) where: Base-Base interactions energy: -583.784 where: short stacking energy: -232.759 Base-Backbone interact. energy: -0.851 local terms energy: -283.254092 where: bonds (distance) C4'-P energy: -49.548 bonds (distance) P-C4' energy: -60.400 flat angles C4'-P-C4' energy: -56.887 flat angles P-C4'-P energy: -39.229 tors. eta vs tors. theta energy: -77.189 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1044.033313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.033313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.633313 (E_RNA) where: Base-Base interactions energy: -601.818 where: short stacking energy: -254.573 Base-Backbone interact. energy: 0.042 local terms energy: -265.856567 where: bonds (distance) C4'-P energy: -47.218 bonds (distance) P-C4' energy: -52.050 flat angles C4'-P-C4' energy: -53.395 flat angles P-C4'-P energy: -36.504 tors. eta vs tors. theta energy: -76.689 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1002.911441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.911441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.911441 (E_RNA) where: Base-Base interactions energy: -582.836 where: short stacking energy: -229.603 Base-Backbone interact. energy: 1.762 local terms energy: -241.837142 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -47.576 flat angles C4'-P-C4' energy: -50.912 flat angles P-C4'-P energy: -38.034 tors. eta vs tors. theta energy: -65.750 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -982.426985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.426985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.426985 (E_RNA) where: Base-Base interactions energy: -564.645 where: short stacking energy: -227.056 Base-Backbone interact. energy: -1.888 local terms energy: -235.894036 where: bonds (distance) C4'-P energy: -48.016 bonds (distance) P-C4' energy: -48.868 flat angles C4'-P-C4' energy: -51.020 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -60.767 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -910.040232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.040232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.240232 (E_RNA) where: Base-Base interactions energy: -520.851 where: short stacking energy: -193.059 Base-Backbone interact. energy: -0.890 local terms energy: -215.500054 where: bonds (distance) C4'-P energy: -54.759 bonds (distance) P-C4' energy: -46.972 flat angles C4'-P-C4' energy: -38.425 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -53.250 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -858.570687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.570687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.370687 (E_RNA) where: Base-Base interactions energy: -508.279 where: short stacking energy: -204.090 Base-Backbone interact. energy: -0.450 local terms energy: -198.641136 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -52.024 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -892.074401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.074401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.874401 (E_RNA) where: Base-Base interactions energy: -497.598 where: short stacking energy: -176.519 Base-Backbone interact. energy: -1.177 local terms energy: -215.099377 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1130.611924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.611924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.611924 (E_RNA) where: Base-Base interactions energy: -658.823 where: short stacking energy: -258.157 Base-Backbone interact. energy: -0.781 local terms energy: -291.008216 where: bonds (distance) C4'-P energy: -53.491 bonds (distance) P-C4' energy: -56.972 flat angles C4'-P-C4' energy: -60.926 flat angles P-C4'-P energy: -39.949 tors. eta vs tors. theta energy: -79.670 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1089.792155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.792155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.392155 (E_RNA) where: Base-Base interactions energy: -629.239 where: short stacking energy: -254.447 Base-Backbone interact. energy: -0.256 local terms energy: -283.896849 where: bonds (distance) C4'-P energy: -50.222 bonds (distance) P-C4' energy: -60.092 flat angles C4'-P-C4' energy: -57.865 flat angles P-C4'-P energy: -45.232 tors. eta vs tors. theta energy: -70.486 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1080.565518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.565518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.565518 (E_RNA) where: Base-Base interactions energy: -629.554 where: short stacking energy: -261.067 Base-Backbone interact. energy: 0.587 local terms energy: -271.598426 where: bonds (distance) C4'-P energy: -53.966 bonds (distance) P-C4' energy: -53.895 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -38.249 tors. eta vs tors. theta energy: -80.154 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1044.461974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.461974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.461974 (E_RNA) where: Base-Base interactions energy: -612.127 where: short stacking energy: -246.989 Base-Backbone interact. energy: -2.905 local terms energy: -258.429382 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -49.471 flat angles C4'-P-C4' energy: -50.809 flat angles P-C4'-P energy: -38.890 tors. eta vs tors. theta energy: -73.120 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1015.501178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.501178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.901178 (E_RNA) where: Base-Base interactions energy: -586.900 where: short stacking energy: -248.176 Base-Backbone interact. energy: -0.919 local terms energy: -253.081933 where: bonds (distance) C4'-P energy: -47.530 bonds (distance) P-C4' energy: -41.123 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -40.857 tors. eta vs tors. theta energy: -73.549 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1006.301123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.301123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.701123 (E_RNA) where: Base-Base interactions energy: -577.412 where: short stacking energy: -236.428 Base-Backbone interact. energy: -0.120 local terms energy: -254.168708 where: bonds (distance) C4'-P energy: -50.726 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -50.984 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -76.303 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -971.338121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.338121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.538121 (E_RNA) where: Base-Base interactions energy: -552.558 where: short stacking energy: -232.045 Base-Backbone interact. energy: -0.347 local terms energy: -245.632875 where: bonds (distance) C4'-P energy: -57.609 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -52.538 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -61.840 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -927.804984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.804984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.404984 (E_RNA) where: Base-Base interactions energy: -523.530 where: short stacking energy: -205.774 Base-Backbone interact. energy: 0.276 local terms energy: -228.150742 where: bonds (distance) C4'-P energy: -48.639 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -36.311 tors. eta vs tors. theta energy: -58.291 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -891.002021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.002021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.602021 (E_RNA) where: Base-Base interactions energy: -515.736 where: short stacking energy: -198.778 Base-Backbone interact. energy: 1.686 local terms energy: -209.551291 where: bonds (distance) C4'-P energy: -53.297 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -44.240 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -42.250 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -903.293394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.293394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.693394 (E_RNA) where: Base-Base interactions energy: -509.366 where: short stacking energy: -185.836 Base-Backbone interact. energy: 1.356 local terms energy: -220.683640 where: bonds (distance) C4'-P energy: -50.923 bonds (distance) P-C4' energy: -45.496 flat angles C4'-P-C4' energy: -48.550 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1115.764232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.764232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.764232 (E_RNA) where: Base-Base interactions energy: -644.013 where: short stacking energy: -259.984 Base-Backbone interact. energy: 0.184 local terms energy: -291.934970 where: bonds (distance) C4'-P energy: -55.532 bonds (distance) P-C4' energy: -53.708 flat angles C4'-P-C4' energy: -60.554 flat angles P-C4'-P energy: -44.149 tors. eta vs tors. theta energy: -77.992 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1121.904866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.904866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.704866 (E_RNA) where: Base-Base interactions energy: -656.450 where: short stacking energy: -271.514 Base-Backbone interact. energy: 0.994 local terms energy: -288.248509 where: bonds (distance) C4'-P energy: -53.715 bonds (distance) P-C4' energy: -50.557 flat angles C4'-P-C4' energy: -66.075 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -83.741 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1063.137102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.137102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.937102 (E_RNA) where: Base-Base interactions energy: -615.655 where: short stacking energy: -255.906 Base-Backbone interact. energy: -0.135 local terms energy: -269.147211 where: bonds (distance) C4'-P energy: -53.631 bonds (distance) P-C4' energy: -54.349 flat angles C4'-P-C4' energy: -56.104 flat angles P-C4'-P energy: -39.458 tors. eta vs tors. theta energy: -65.605 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1043.821521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.821521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.421521 (E_RNA) where: Base-Base interactions energy: -607.207 where: short stacking energy: -245.657 Base-Backbone interact. energy: -0.023 local terms energy: -260.191253 where: bonds (distance) C4'-P energy: -39.709 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -57.644 flat angles P-C4'-P energy: -43.586 tors. eta vs tors. theta energy: -72.537 Dist. restrs. and SS energy: -176.400 (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: 224 Temperature: 1.100000 Total energy: -1038.687372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.687372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.687372 (E_RNA) where: Base-Base interactions energy: -594.261 where: short stacking energy: -240.401 Base-Backbone interact. energy: -0.542 local terms energy: -263.884911 where: bonds (distance) C4'-P energy: -52.577 bonds (distance) P-C4' energy: -54.070 flat angles C4'-P-C4' energy: -52.692 flat angles P-C4'-P energy: -34.857 tors. eta vs tors. theta energy: -69.689 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1000.484083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.484083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.684083 (E_RNA) where: Base-Base interactions energy: -583.987 where: short stacking energy: -221.059 Base-Backbone interact. energy: -0.419 local terms energy: -243.277825 where: bonds (distance) C4'-P energy: -49.939 bonds (distance) P-C4' energy: -51.760 flat angles C4'-P-C4' energy: -45.267 flat angles P-C4'-P energy: -33.280 tors. eta vs tors. theta energy: -63.033 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -971.104457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.104457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.704457 (E_RNA) where: Base-Base interactions energy: -551.515 where: short stacking energy: -218.764 Base-Backbone interact. energy: 0.214 local terms energy: -243.403133 where: bonds (distance) C4'-P energy: -48.888 bonds (distance) P-C4' energy: -48.192 flat angles C4'-P-C4' energy: -53.981 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -61.024 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -916.216055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.216055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.016055 (E_RNA) where: Base-Base interactions energy: -503.360 where: short stacking energy: -197.636 Base-Backbone interact. energy: -0.687 local terms energy: -233.968386 where: bonds (distance) C4'-P energy: -49.310 bonds (distance) P-C4' energy: -49.833 flat angles C4'-P-C4' energy: -52.851 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -928.888141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.888141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.288141 (E_RNA) where: Base-Base interactions energy: -549.901 where: short stacking energy: -213.633 Base-Backbone interact. energy: 4.798 local terms energy: -209.185251 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -52.933 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -56.461 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -921.317301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.317301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.717301 (E_RNA) where: Base-Base interactions energy: -529.935 where: short stacking energy: -211.857 Base-Backbone interact. energy: 4.386 local terms energy: -221.168261 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -50.884 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -55.492 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1133.353574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.353574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.953574 (E_RNA) where: Base-Base interactions energy: -655.420 where: short stacking energy: -274.909 Base-Backbone interact. energy: -0.519 local terms energy: -301.014874 where: bonds (distance) C4'-P energy: -54.204 bonds (distance) P-C4' energy: -54.409 flat angles C4'-P-C4' energy: -56.521 flat angles P-C4'-P energy: -52.567 tors. eta vs tors. theta energy: -83.314 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1095.119576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.119576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.719576 (E_RNA) where: Base-Base interactions energy: -633.441 where: short stacking energy: -267.028 Base-Backbone interact. energy: 0.554 local terms energy: -285.832493 where: bonds (distance) C4'-P energy: -57.000 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -60.397 flat angles P-C4'-P energy: -41.643 tors. eta vs tors. theta energy: -77.101 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1072.187640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.187640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.787640 (E_RNA) where: Base-Base interactions energy: -616.532 where: short stacking energy: -258.916 Base-Backbone interact. energy: -0.772 local terms energy: -278.484121 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -51.931 flat angles C4'-P-C4' energy: -59.207 flat angles P-C4'-P energy: -40.120 tors. eta vs tors. theta energy: -80.957 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1048.357583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.357583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.957583 (E_RNA) where: Base-Base interactions energy: -589.477 where: short stacking energy: -249.579 Base-Backbone interact. energy: -0.222 local terms energy: -282.259041 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -54.167 flat angles C4'-P-C4' energy: -56.897 flat angles P-C4'-P energy: -45.236 tors. eta vs tors. theta energy: -75.703 Dist. restrs. and SS energy: -176.400 (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: 225 Temperature: 1.100000 Total energy: -1046.590975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.590975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.390975 (E_RNA) where: Base-Base interactions energy: -611.067 where: short stacking energy: -246.600 Base-Backbone interact. energy: 0.419 local terms energy: -257.743792 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -48.772 flat angles C4'-P-C4' energy: -65.182 flat angles P-C4'-P energy: -36.573 tors. eta vs tors. theta energy: -68.563 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1008.148898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.148898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.948898 (E_RNA) where: Base-Base interactions energy: -574.265 where: short stacking energy: -236.014 Base-Backbone interact. energy: -1.003 local terms energy: -254.681295 where: bonds (distance) C4'-P energy: -42.491 bonds (distance) P-C4' energy: -51.082 flat angles C4'-P-C4' energy: -59.439 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -65.541 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -974.259582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.259582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.859582 (E_RNA) where: Base-Base interactions energy: -552.409 where: short stacking energy: -221.882 Base-Backbone interact. energy: -1.960 local terms energy: -243.490417 where: bonds (distance) C4'-P energy: -50.943 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -50.893 flat angles P-C4'-P energy: -33.513 tors. eta vs tors. theta energy: -63.577 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -932.104985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.104985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.704985 (E_RNA) where: Base-Base interactions energy: -538.614 where: short stacking energy: -213.748 Base-Backbone interact. energy: 0.048 local terms energy: -217.138992 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -56.154 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -61.187 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -939.504228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.504228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.504228 (E_RNA) where: Base-Base interactions energy: -544.702 where: short stacking energy: -213.987 Base-Backbone interact. energy: -0.880 local terms energy: -222.922360 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -49.771 flat angles C4'-P-C4' energy: -55.510 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -56.240 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -897.559105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.559105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.159105 (E_RNA) where: Base-Base interactions energy: -524.431 where: short stacking energy: -204.863 Base-Backbone interact. energy: 3.315 local terms energy: -200.043729 where: bonds (distance) C4'-P energy: -39.568 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -55.872 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -55.326 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1115.052793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.052793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.852793 (E_RNA) where: Base-Base interactions energy: -653.683 where: short stacking energy: -265.002 Base-Backbone interact. energy: -0.260 local terms energy: -282.909718 where: bonds (distance) C4'-P energy: -51.428 bonds (distance) P-C4' energy: -54.436 flat angles C4'-P-C4' energy: -55.958 flat angles P-C4'-P energy: -48.150 tors. eta vs tors. theta energy: -72.938 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1085.569697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.569697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.769697 (E_RNA) where: Base-Base interactions energy: -618.826 where: short stacking energy: -256.669 Base-Backbone interact. energy: -0.813 local terms energy: -293.130360 where: bonds (distance) C4'-P energy: -53.534 bonds (distance) P-C4' energy: -65.475 flat angles C4'-P-C4' energy: -59.123 flat angles P-C4'-P energy: -37.688 tors. eta vs tors. theta energy: -77.310 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1091.517683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.517683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.317683 (E_RNA) where: Base-Base interactions energy: -638.984 where: short stacking energy: -242.689 Base-Backbone interact. energy: -0.376 local terms energy: -273.957839 where: bonds (distance) C4'-P energy: -52.327 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -64.004 flat angles P-C4'-P energy: -35.386 tors. eta vs tors. theta energy: -78.185 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1049.625479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.625479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.025479 (E_RNA) where: Base-Base interactions energy: -607.488 where: short stacking energy: -252.651 Base-Backbone interact. energy: 0.231 local terms energy: -267.768415 where: bonds (distance) C4'-P energy: -55.544 bonds (distance) P-C4' energy: -51.979 flat angles C4'-P-C4' energy: -50.807 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -73.166 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1027.115487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.115487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.115487 (E_RNA) where: Base-Base interactions energy: -604.632 where: short stacking energy: -241.285 Base-Backbone interact. energy: 0.840 local terms energy: -243.323969 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -58.249 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -64.214 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1011.776241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.776241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.576241 (E_RNA) where: Base-Base interactions energy: -576.453 where: short stacking energy: -223.757 Base-Backbone interact. energy: -0.627 local terms energy: -256.495821 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -53.450 flat angles C4'-P-C4' energy: -53.900 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -69.114 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -966.470376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.470376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.670376 (E_RNA) where: Base-Base interactions energy: -548.231 where: short stacking energy: -217.905 Base-Backbone interact. energy: -0.032 local terms energy: -245.406932 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -53.437 flat angles C4'-P-C4' energy: -54.821 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -61.254 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -953.101100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.101100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.901100 (E_RNA) where: Base-Base interactions energy: -548.830 where: short stacking energy: -214.092 Base-Backbone interact. energy: 0.445 local terms energy: -226.516956 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -46.986 flat angles C4'-P-C4' energy: -50.929 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -58.702 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -932.443674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.443674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.043674 (E_RNA) where: Base-Base interactions energy: -528.421 where: short stacking energy: -214.411 Base-Backbone interact. energy: 0.248 local terms energy: -227.870949 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -47.886 flat angles C4'-P-C4' energy: -50.706 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -64.431 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -905.333021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.333021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.733021 (E_RNA) where: Base-Base interactions energy: -514.213 where: short stacking energy: -207.531 Base-Backbone interact. energy: -1.453 local terms energy: -215.067349 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -49.284 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1119.483288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.483288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.483288 (E_RNA) where: Base-Base interactions energy: -653.629 where: short stacking energy: -262.524 Base-Backbone interact. energy: -0.345 local terms energy: -285.509327 where: bonds (distance) C4'-P energy: -51.661 bonds (distance) P-C4' energy: -54.249 flat angles C4'-P-C4' energy: -61.686 flat angles P-C4'-P energy: -38.116 tors. eta vs tors. theta energy: -79.798 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1129.670567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.670567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.470567 (E_RNA) where: Base-Base interactions energy: -648.655 where: short stacking energy: -268.127 Base-Backbone interact. energy: -0.181 local terms energy: -302.634851 where: bonds (distance) C4'-P energy: -51.504 bonds (distance) P-C4' energy: -54.946 flat angles C4'-P-C4' energy: -66.297 flat angles P-C4'-P energy: -44.249 tors. eta vs tors. theta energy: -85.638 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1073.246074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.246074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.246074 (E_RNA) where: Base-Base interactions energy: -614.450 where: short stacking energy: -244.606 Base-Backbone interact. energy: -0.198 local terms energy: -278.598523 where: bonds (distance) C4'-P energy: -49.217 bonds (distance) P-C4' energy: -54.059 flat angles C4'-P-C4' energy: -61.183 flat angles P-C4'-P energy: -42.853 tors. eta vs tors. theta energy: -71.286 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1044.736189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.736189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.736189 (E_RNA) where: Base-Base interactions energy: -607.975 where: short stacking energy: -231.061 Base-Backbone interact. energy: -0.131 local terms energy: -256.629927 where: bonds (distance) C4'-P energy: -51.699 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -58.426 flat angles P-C4'-P energy: -35.886 tors. eta vs tors. theta energy: -63.864 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1009.895924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.895924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.895924 (E_RNA) where: Base-Base interactions energy: -581.215 where: short stacking energy: -216.456 Base-Backbone interact. energy: -0.155 local terms energy: -248.526640 where: bonds (distance) C4'-P energy: -50.823 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -59.038 flat angles P-C4'-P energy: -36.320 tors. eta vs tors. theta energy: -61.301 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1050.234974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.234974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.234974 (E_RNA) where: Base-Base interactions energy: -614.940 where: short stacking energy: -246.050 Base-Backbone interact. energy: 0.625 local terms energy: -255.919892 where: bonds (distance) C4'-P energy: -46.036 bonds (distance) P-C4' energy: -48.285 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -41.323 tors. eta vs tors. theta energy: -74.927 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -948.976560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.976560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.576560 (E_RNA) where: Base-Base interactions energy: -537.700 where: short stacking energy: -214.091 Base-Backbone interact. energy: 0.533 local terms energy: -235.409948 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -52.812 flat angles C4'-P-C4' energy: -54.008 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -57.388 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -945.603708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.603708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.403708 (E_RNA) where: Base-Base interactions energy: -517.810 where: short stacking energy: -207.698 Base-Backbone interact. energy: 1.743 local terms energy: -251.337529 where: bonds (distance) C4'-P energy: -53.674 bonds (distance) P-C4' energy: -42.323 flat angles C4'-P-C4' energy: -59.063 flat angles P-C4'-P energy: -44.098 tors. eta vs tors. theta energy: -52.179 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -979.426255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.426255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.826255 (E_RNA) where: Base-Base interactions energy: -568.303 where: short stacking energy: -227.699 Base-Backbone interact. energy: -0.459 local terms energy: -236.064667 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -43.308 flat angles C4'-P-C4' energy: -56.087 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -62.487 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -861.112087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.112087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.712087 (E_RNA) where: Base-Base interactions energy: -498.376 where: short stacking energy: -188.470 Base-Backbone interact. energy: -0.059 local terms energy: -186.277795 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -41.124 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1130.826548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.826548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.826548 (E_RNA) where: Base-Base interactions energy: -662.820 where: short stacking energy: -269.545 Base-Backbone interact. energy: 1.026 local terms energy: -289.032647 where: bonds (distance) C4'-P energy: -50.746 bonds (distance) P-C4' energy: -50.366 flat angles C4'-P-C4' energy: -64.679 flat angles P-C4'-P energy: -43.592 tors. eta vs tors. theta energy: -79.649 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1128.535093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.535093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.335093 (E_RNA) where: Base-Base interactions energy: -649.635 where: short stacking energy: -276.776 Base-Backbone interact. energy: -0.802 local terms energy: -299.897768 where: bonds (distance) C4'-P energy: -61.419 bonds (distance) P-C4' energy: -55.104 flat angles C4'-P-C4' energy: -55.968 flat angles P-C4'-P energy: -42.289 tors. eta vs tors. theta energy: -85.119 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1082.066097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.066097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.066097 (E_RNA) where: Base-Base interactions energy: -612.267 where: short stacking energy: -242.305 Base-Backbone interact. energy: -0.715 local terms energy: -289.084073 where: bonds (distance) C4'-P energy: -49.846 bonds (distance) P-C4' energy: -59.433 flat angles C4'-P-C4' energy: -66.147 flat angles P-C4'-P energy: -44.253 tors. eta vs tors. theta energy: -69.405 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1041.882849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.882849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.682849 (E_RNA) where: Base-Base interactions energy: -608.790 where: short stacking energy: -245.446 Base-Backbone interact. energy: -1.233 local terms energy: -253.660351 where: bonds (distance) C4'-P energy: -51.841 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -44.089 tors. eta vs tors. theta energy: -69.760 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1067.946266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.946266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.746266 (E_RNA) where: Base-Base interactions energy: -624.830 where: short stacking energy: -245.653 Base-Backbone interact. energy: -0.542 local terms energy: -264.374325 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -60.318 flat angles C4'-P-C4' energy: -60.708 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -73.027 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1005.192278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.192278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.792278 (E_RNA) where: Base-Base interactions energy: -585.702 where: short stacking energy: -236.450 Base-Backbone interact. energy: 1.756 local terms energy: -244.846777 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -50.258 flat angles C4'-P-C4' energy: -57.903 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -65.941 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -946.676389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.676389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.276389 (E_RNA) where: Base-Base interactions energy: -531.293 where: short stacking energy: -208.431 Base-Backbone interact. energy: -0.510 local terms energy: -238.473211 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -54.865 flat angles P-C4'-P energy: -37.148 tors. eta vs tors. theta energy: -57.051 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -942.030877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.030877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.830877 (E_RNA) where: Base-Base interactions energy: -526.689 where: short stacking energy: -207.903 Base-Backbone interact. energy: 1.155 local terms energy: -247.296963 where: bonds (distance) C4'-P energy: -54.489 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -45.637 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -64.448 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -935.523924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.523924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.123924 (E_RNA) where: Base-Base interactions energy: -539.290 where: short stacking energy: -222.938 Base-Backbone interact. energy: 1.142 local terms energy: -220.975893 where: bonds (distance) C4'-P energy: -46.140 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -47.990 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -56.120 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -862.267544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.267544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.267544 (E_RNA) where: Base-Base interactions energy: -519.846 where: short stacking energy: -193.226 Base-Backbone interact. energy: 0.769 local terms energy: -172.190012 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -37.998 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -32.527 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1129.429256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.429256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.429256 (E_RNA) where: Base-Base interactions energy: -659.001 where: short stacking energy: -273.341 Base-Backbone interact. energy: 1.639 local terms energy: -292.066724 where: bonds (distance) C4'-P energy: -52.003 bonds (distance) P-C4' energy: -54.247 flat angles C4'-P-C4' energy: -62.290 flat angles P-C4'-P energy: -42.860 tors. eta vs tors. theta energy: -80.667 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1110.146581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.146581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.946581 (E_RNA) where: Base-Base interactions energy: -655.312 where: short stacking energy: -268.025 Base-Backbone interact. energy: -0.946 local terms energy: -275.688697 where: bonds (distance) C4'-P energy: -52.598 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -56.665 flat angles P-C4'-P energy: -40.829 tors. eta vs tors. theta energy: -82.043 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1064.260234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.260234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.060234 (E_RNA) where: Base-Base interactions energy: -613.171 where: short stacking energy: -252.882 Base-Backbone interact. energy: -0.831 local terms energy: -272.057738 where: bonds (distance) C4'-P energy: -52.793 bonds (distance) P-C4' energy: -56.685 flat angles C4'-P-C4' energy: -56.701 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -72.466 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1080.982008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.982008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.182008 (E_RNA) where: Base-Base interactions energy: -627.169 where: short stacking energy: -259.683 Base-Backbone interact. energy: -1.131 local terms energy: -279.881868 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -59.276 flat angles C4'-P-C4' energy: -56.486 flat angles P-C4'-P energy: -42.161 tors. eta vs tors. theta energy: -78.829 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1028.346985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.346985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.346985 (E_RNA) where: Base-Base interactions energy: -587.053 where: short stacking energy: -235.462 Base-Backbone interact. energy: -0.105 local terms energy: -261.188932 where: bonds (distance) C4'-P energy: -54.960 bonds (distance) P-C4' energy: -46.858 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -42.970 tors. eta vs tors. theta energy: -73.855 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -963.215052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.215052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.815052 (E_RNA) where: Base-Base interactions energy: -546.814 where: short stacking energy: -215.974 Base-Backbone interact. energy: -2.175 local terms energy: -237.826176 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -55.727 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -59.887 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -969.586783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.586783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.186783 (E_RNA) where: Base-Base interactions energy: -560.680 where: short stacking energy: -224.197 Base-Backbone interact. energy: -0.875 local terms energy: -231.631641 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -55.927 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -69.494 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -942.340205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.340205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.740205 (E_RNA) where: Base-Base interactions energy: -524.042 where: short stacking energy: -208.364 Base-Backbone interact. energy: 0.108 local terms energy: -243.805704 where: bonds (distance) C4'-P energy: -49.776 bonds (distance) P-C4' energy: -49.198 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -38.543 tors. eta vs tors. theta energy: -62.889 Dist. restrs. and SS energy: -174.600 (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: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -924.413488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.413488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.213488 (E_RNA) where: Base-Base interactions energy: -507.793 where: short stacking energy: -199.741 Base-Backbone interact. energy: 0.162 local terms energy: -247.582811 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -52.277 flat angles C4'-P-C4' energy: -58.935 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -57.278 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -876.317148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.317148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.917148 (E_RNA) where: Base-Base interactions energy: -494.962 where: short stacking energy: -173.040 Base-Backbone interact. energy: -1.645 local terms energy: -203.309848 where: bonds (distance) C4'-P energy: -46.807 bonds (distance) P-C4' energy: -47.965 flat angles C4'-P-C4' energy: -47.993 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1136.794903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.794903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.594903 (E_RNA) where: Base-Base interactions energy: -666.906 where: short stacking energy: -275.467 Base-Backbone interact. energy: -0.409 local terms energy: -291.279885 where: bonds (distance) C4'-P energy: -54.960 bonds (distance) P-C4' energy: -55.553 flat angles C4'-P-C4' energy: -61.546 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -81.571 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1115.427784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.427784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.427784 (E_RNA) where: Base-Base interactions energy: -644.995 where: short stacking energy: -263.398 Base-Backbone interact. energy: -2.221 local terms energy: -288.211807 where: bonds (distance) C4'-P energy: -53.264 bonds (distance) P-C4' energy: -56.220 flat angles C4'-P-C4' energy: -60.131 flat angles P-C4'-P energy: -40.175 tors. eta vs tors. theta energy: -78.421 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1085.817749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.817749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.417749 (E_RNA) where: Base-Base interactions energy: -631.885 where: short stacking energy: -259.184 Base-Backbone interact. energy: -1.788 local terms energy: -275.744957 where: bonds (distance) C4'-P energy: -59.117 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -52.102 flat angles P-C4'-P energy: -45.544 tors. eta vs tors. theta energy: -74.855 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1036.312700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.312700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.112700 (E_RNA) where: Base-Base interactions energy: -599.282 where: short stacking energy: -238.235 Base-Backbone interact. energy: -0.193 local terms energy: -258.638416 where: bonds (distance) C4'-P energy: -52.489 bonds (distance) P-C4' energy: -52.389 flat angles C4'-P-C4' energy: -58.193 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -63.844 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1016.897248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.897248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.697248 (E_RNA) where: Base-Base interactions energy: -579.355 where: short stacking energy: -241.447 Base-Backbone interact. energy: -0.329 local terms energy: -259.013710 where: bonds (distance) C4'-P energy: -49.530 bonds (distance) P-C4' energy: -48.436 flat angles C4'-P-C4' energy: -59.311 flat angles P-C4'-P energy: -37.725 tors. eta vs tors. theta energy: -64.012 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1004.174664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.174664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.174664 (E_RNA) where: Base-Base interactions energy: -603.485 where: short stacking energy: -236.985 Base-Backbone interact. energy: -0.479 local terms energy: -220.210857 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -56.741 flat angles C4'-P-C4' energy: -52.493 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -55.598 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -956.856395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.856395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.656395 (E_RNA) where: Base-Base interactions energy: -538.874 where: short stacking energy: -205.066 Base-Backbone interact. energy: -0.321 local terms energy: -239.462057 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -46.844 flat angles P-C4'-P energy: -43.456 tors. eta vs tors. theta energy: -64.392 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -960.288185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.288185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.088185 (E_RNA) where: Base-Base interactions energy: -558.831 where: short stacking energy: -219.050 Base-Backbone interact. energy: -1.485 local terms energy: -221.772415 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -39.384 flat angles C4'-P-C4' energy: -47.473 flat angles P-C4'-P energy: -31.343 tors. eta vs tors. theta energy: -62.300 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -910.020894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.020894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.420894 (E_RNA) where: Base-Base interactions energy: -534.674 where: short stacking energy: -204.139 Base-Backbone interact. energy: -2.946 local terms energy: -197.800997 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -51.633 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -43.104 Dist. restrs. and SS energy: -174.600 (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: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -907.368993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.368993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.768993 (E_RNA) where: Base-Base interactions energy: -499.909 where: short stacking energy: -193.459 Base-Backbone interact. energy: -1.011 local terms energy: -231.849056 where: bonds (distance) C4'-P energy: -50.241 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -43.320 flat angles P-C4'-P energy: -37.919 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1152.524446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.524446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.724446 (E_RNA) where: Base-Base interactions energy: -699.855 where: short stacking energy: -280.392 Base-Backbone interact. energy: 1.188 local terms energy: -281.056607 where: bonds (distance) C4'-P energy: -53.953 bonds (distance) P-C4' energy: -52.136 flat angles C4'-P-C4' energy: -59.108 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -83.452 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1111.354377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.354377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.754377 (E_RNA) where: Base-Base interactions energy: -659.988 where: short stacking energy: -262.650 Base-Backbone interact. energy: -0.206 local terms energy: -276.560444 where: bonds (distance) C4'-P energy: -57.524 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -59.059 flat angles P-C4'-P energy: -42.244 tors. eta vs tors. theta energy: -72.452 Dist. restrs. and SS energy: -174.600 (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: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1105.462697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.462697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.462697 (E_RNA) where: Base-Base interactions energy: -644.919 where: short stacking energy: -258.686 Base-Backbone interact. energy: -1.213 local terms energy: -279.331324 where: bonds (distance) C4'-P energy: -52.674 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -55.003 flat angles P-C4'-P energy: -42.403 tors. eta vs tors. theta energy: -76.109 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1057.207563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.207563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.007563 (E_RNA) where: Base-Base interactions energy: -604.245 where: short stacking energy: -244.409 Base-Backbone interact. energy: -0.398 local terms energy: -274.364627 where: bonds (distance) C4'-P energy: -54.020 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -59.841 flat angles P-C4'-P energy: -45.068 tors. eta vs tors. theta energy: -71.325 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1029.519605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.519605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.919605 (E_RNA) where: Base-Base interactions energy: -585.034 where: short stacking energy: -231.225 Base-Backbone interact. energy: 0.951 local terms energy: -270.836476 where: bonds (distance) C4'-P energy: -59.190 bonds (distance) P-C4' energy: -48.373 flat angles C4'-P-C4' energy: -60.630 flat angles P-C4'-P energy: -38.407 tors. eta vs tors. theta energy: -64.237 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -984.161742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.161742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.361742 (E_RNA) where: Base-Base interactions energy: -562.346 where: short stacking energy: -221.422 Base-Backbone interact. energy: 0.374 local terms energy: -249.390066 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -48.263 flat angles C4'-P-C4' energy: -56.525 flat angles P-C4'-P energy: -34.090 tors. eta vs tors. theta energy: -64.264 Dist. restrs. and SS energy: -172.800 (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: 231 Temperature: 1.200000 Total energy: -1005.349304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.349304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.549304 (E_RNA) where: Base-Base interactions energy: -583.108 where: short stacking energy: -227.848 Base-Backbone interact. energy: -0.163 local terms energy: -249.277950 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -53.243 flat angles C4'-P-C4' energy: -55.122 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -62.761 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -948.836526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.836526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.436526 (E_RNA) where: Base-Base interactions energy: -550.708 where: short stacking energy: -207.705 Base-Backbone interact. energy: -1.374 local terms energy: -220.354345 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -35.524 tors. eta vs tors. theta energy: -61.044 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -914.285978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.285978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.285978 (E_RNA) where: Base-Base interactions energy: -518.891 where: short stacking energy: -195.571 Base-Backbone interact. energy: -0.151 local terms energy: -224.243801 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -54.444 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -56.931 Dist. restrs. and SS energy: -171.000 (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: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -890.831906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.831906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.631906 (E_RNA) where: Base-Base interactions energy: -499.266 where: short stacking energy: -204.838 Base-Backbone interact. energy: -1.272 local terms energy: -230.093617 where: bonds (distance) C4'-P energy: -48.836 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -57.015 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1119.732239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.732239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.332239 (E_RNA) where: Base-Base interactions energy: -654.174 where: short stacking energy: -270.923 Base-Backbone interact. energy: 0.465 local terms energy: -289.623199 where: bonds (distance) C4'-P energy: -48.886 bonds (distance) P-C4' energy: -52.837 flat angles C4'-P-C4' energy: -61.059 flat angles P-C4'-P energy: -47.667 tors. eta vs tors. theta energy: -79.174 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1144.145495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.145495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.345495 (E_RNA) where: Base-Base interactions energy: -693.819 where: short stacking energy: -269.639 Base-Backbone interact. energy: -1.591 local terms energy: -275.935405 where: bonds (distance) C4'-P energy: -54.097 bonds (distance) P-C4' energy: -58.950 flat angles C4'-P-C4' energy: -59.512 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -73.072 Dist. restrs. and SS energy: -172.800 (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: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1108.966907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.966907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.366907 (E_RNA) where: Base-Base interactions energy: -645.157 where: short stacking energy: -277.303 Base-Backbone interact. energy: 0.589 local terms energy: -289.798940 where: bonds (distance) C4'-P energy: -51.959 bonds (distance) P-C4' energy: -57.076 flat angles C4'-P-C4' energy: -65.966 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -82.332 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1062.377303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.377303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.977303 (E_RNA) where: Base-Base interactions energy: -616.739 where: short stacking energy: -272.238 Base-Backbone interact. energy: -0.271 local terms energy: -268.967183 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -61.937 flat angles P-C4'-P energy: -45.390 tors. eta vs tors. theta energy: -77.241 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1022.027961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.027961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.627961 (E_RNA) where: Base-Base interactions energy: -588.470 where: short stacking energy: -234.992 Base-Backbone interact. energy: -1.422 local terms energy: -255.735636 where: bonds (distance) C4'-P energy: -47.155 bonds (distance) P-C4' energy: -56.616 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -36.560 tors. eta vs tors. theta energy: -64.559 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -997.643159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.643159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.443159 (E_RNA) where: Base-Base interactions energy: -559.000 where: short stacking energy: -213.615 Base-Backbone interact. energy: -2.366 local terms energy: -258.077340 where: bonds (distance) C4'-P energy: -52.924 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -55.674 flat angles P-C4'-P energy: -38.766 tors. eta vs tors. theta energy: -66.625 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -982.598538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.598538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.998538 (E_RNA) where: Base-Base interactions energy: -568.939 where: short stacking energy: -227.138 Base-Backbone interact. energy: 0.028 local terms energy: -239.087093 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -49.686 flat angles C4'-P-C4' energy: -54.934 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -64.705 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -944.804525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.804525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.604525 (E_RNA) where: Base-Base interactions energy: -528.840 where: short stacking energy: -195.380 Base-Backbone interact. energy: -2.060 local terms energy: -235.705264 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -54.197 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -62.202 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -907.532185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.532185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.932185 (E_RNA) where: Base-Base interactions energy: -516.319 where: short stacking energy: -196.281 Base-Backbone interact. energy: -1.972 local terms energy: -214.640976 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -41.387 tors. eta vs tors. theta energy: -52.720 Dist. restrs. and SS energy: -174.600 (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: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -929.485198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.485198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.685198 (E_RNA) where: Base-Base interactions energy: -543.648 where: short stacking energy: -213.278 Base-Backbone interact. energy: 0.662 local terms energy: -213.699476 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -53.124 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -63.363 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1123.476587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.476587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.876587 (E_RNA) where: Base-Base interactions energy: -650.709 where: short stacking energy: -258.707 Base-Backbone interact. energy: -0.982 local terms energy: -297.185441 where: bonds (distance) C4'-P energy: -53.908 bonds (distance) P-C4' energy: -57.656 flat angles C4'-P-C4' energy: -61.603 flat angles P-C4'-P energy: -40.128 tors. eta vs tors. theta energy: -83.891 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1127.812910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.812910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.612910 (E_RNA) where: Base-Base interactions energy: -674.172 where: short stacking energy: -254.977 Base-Backbone interact. energy: -1.193 local terms energy: -274.248239 where: bonds (distance) C4'-P energy: -52.310 bonds (distance) P-C4' energy: -53.415 flat angles C4'-P-C4' energy: -56.812 flat angles P-C4'-P energy: -35.707 tors. eta vs tors. theta energy: -76.005 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1066.799840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.799840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.799840 (E_RNA) where: Base-Base interactions energy: -620.542 where: short stacking energy: -257.583 Base-Backbone interact. energy: -0.737 local terms energy: -265.520055 where: bonds (distance) C4'-P energy: -43.547 bonds (distance) P-C4' energy: -49.930 flat angles C4'-P-C4' energy: -60.531 flat angles P-C4'-P energy: -38.489 tors. eta vs tors. theta energy: -73.023 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1057.423389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.423389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.223389 (E_RNA) where: Base-Base interactions energy: -620.410 where: short stacking energy: -251.873 Base-Backbone interact. energy: -0.453 local terms energy: -258.360449 where: bonds (distance) C4'-P energy: -47.386 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -57.985 flat angles P-C4'-P energy: -38.305 tors. eta vs tors. theta energy: -74.615 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1023.698220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.698220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.498220 (E_RNA) where: Base-Base interactions energy: -576.800 where: short stacking energy: -228.891 Base-Backbone interact. energy: 1.989 local terms energy: -270.687386 where: bonds (distance) C4'-P energy: -52.959 bonds (distance) P-C4' energy: -61.582 flat angles C4'-P-C4' energy: -51.661 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -73.499 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1005.291206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.291206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.091206 (E_RNA) where: Base-Base interactions energy: -573.143 where: short stacking energy: -228.722 Base-Backbone interact. energy: -0.129 local terms energy: -253.818931 where: bonds (distance) C4'-P energy: -55.772 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -54.973 flat angles P-C4'-P energy: -37.904 tors. eta vs tors. theta energy: -62.557 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -979.263061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.263061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.863061 (E_RNA) where: Base-Base interactions energy: -557.882 where: short stacking energy: -215.808 Base-Backbone interact. energy: -0.983 local terms energy: -243.997927 where: bonds (distance) C4'-P energy: -47.905 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -58.396 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -59.831 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -961.361757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.361757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.961757 (E_RNA) where: Base-Base interactions energy: -552.789 where: short stacking energy: -208.493 Base-Backbone interact. energy: -0.372 local terms energy: -231.800840 where: bonds (distance) C4'-P energy: -48.315 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -52.742 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -60.934 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -929.961344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.961344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.761344 (E_RNA) where: Base-Base interactions energy: -516.914 where: short stacking energy: -199.695 Base-Backbone interact. energy: -0.434 local terms energy: -234.413588 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -55.772 flat angles C4'-P-C4' energy: -50.642 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -53.342 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -927.195225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.195225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.795225 (E_RNA) where: Base-Base interactions energy: -537.030 where: short stacking energy: -219.619 Base-Backbone interact. energy: -1.254 local terms energy: -221.510911 where: bonds (distance) C4'-P energy: -49.900 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -51.315 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -59.923 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1107.238472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.238472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.038472 (E_RNA) where: Base-Base interactions energy: -634.747 where: short stacking energy: -260.795 Base-Backbone interact. energy: -0.925 local terms energy: -293.366187 where: bonds (distance) C4'-P energy: -57.339 bonds (distance) P-C4' energy: -57.875 flat angles C4'-P-C4' energy: -61.088 flat angles P-C4'-P energy: -39.363 tors. eta vs tors. theta energy: -77.700 Dist. restrs. and SS energy: -178.200 (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: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1128.291619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.291619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.891619 (E_RNA) where: Base-Base interactions energy: -660.387 where: short stacking energy: -266.178 Base-Backbone interact. energy: -0.079 local terms energy: -291.426012 where: bonds (distance) C4'-P energy: -53.285 bonds (distance) P-C4' energy: -57.853 flat angles C4'-P-C4' energy: -64.424 flat angles P-C4'-P energy: -36.552 tors. eta vs tors. theta energy: -79.312 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1089.387102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.387102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.187102 (E_RNA) where: Base-Base interactions energy: -632.333 where: short stacking energy: -259.796 Base-Backbone interact. energy: -1.503 local terms energy: -277.350632 where: bonds (distance) C4'-P energy: -56.989 bonds (distance) P-C4' energy: -56.034 flat angles C4'-P-C4' energy: -53.734 flat angles P-C4'-P energy: -42.915 tors. eta vs tors. theta energy: -67.679 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1081.466831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.466831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.866831 (E_RNA) where: Base-Base interactions energy: -622.427 where: short stacking energy: -253.152 Base-Backbone interact. energy: -1.967 local terms energy: -282.472773 where: bonds (distance) C4'-P energy: -53.237 bonds (distance) P-C4' energy: -55.648 flat angles C4'-P-C4' energy: -51.272 flat angles P-C4'-P energy: -41.333 tors. eta vs tors. theta energy: -80.983 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1053.479130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.479130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.879130 (E_RNA) where: Base-Base interactions energy: -600.167 where: short stacking energy: -240.126 Base-Backbone interact. energy: -0.608 local terms energy: -278.104197 where: bonds (distance) C4'-P energy: -49.639 bonds (distance) P-C4' energy: -50.845 flat angles C4'-P-C4' energy: -62.549 flat angles P-C4'-P energy: -40.991 tors. eta vs tors. theta energy: -74.080 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1002.494881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.494881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.294881 (E_RNA) where: Base-Base interactions energy: -575.955 where: short stacking energy: -228.097 Base-Backbone interact. energy: 1.656 local terms energy: -249.995889 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -55.293 flat angles C4'-P-C4' energy: -56.411 flat angles P-C4'-P energy: -38.410 tors. eta vs tors. theta energy: -60.103 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -978.817130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.817130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.617130 (E_RNA) where: Base-Base interactions energy: -563.235 where: short stacking energy: -222.056 Base-Backbone interact. energy: -0.950 local terms energy: -236.432832 where: bonds (distance) C4'-P energy: -53.223 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -47.755 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -58.834 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -924.546439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.546439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.146439 (E_RNA) where: Base-Base interactions energy: -531.952 where: short stacking energy: -203.408 Base-Backbone interact. energy: 2.384 local terms energy: -218.579162 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -47.166 flat angles C4'-P-C4' energy: -51.938 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -45.129 Dist. restrs. and SS energy: -176.400 (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: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -974.913066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.913066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.713066 (E_RNA) where: Base-Base interactions energy: -549.150 where: short stacking energy: -203.984 Base-Backbone interact. energy: -0.957 local terms energy: -246.605816 where: bonds (distance) C4'-P energy: -47.105 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -47.383 flat angles P-C4'-P energy: -40.561 tors. eta vs tors. theta energy: -61.879 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -944.188756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.188756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.188756 (E_RNA) where: Base-Base interactions energy: -551.165 where: short stacking energy: -217.679 Base-Backbone interact. energy: 1.324 local terms energy: -214.347072 where: bonds (distance) C4'-P energy: -45.522 bonds (distance) P-C4' energy: -42.992 flat angles C4'-P-C4' energy: -47.567 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -58.473 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1130.195155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.195155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.595155 (E_RNA) where: Base-Base interactions energy: -662.132 where: short stacking energy: -267.620 Base-Backbone interact. energy: -1.467 local terms energy: -291.995879 where: bonds (distance) C4'-P energy: -55.219 bonds (distance) P-C4' energy: -57.791 flat angles C4'-P-C4' energy: -58.080 flat angles P-C4'-P energy: -42.719 tors. eta vs tors. theta energy: -78.187 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1131.430864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.430864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.230864 (E_RNA) where: Base-Base interactions energy: -653.992 where: short stacking energy: -288.943 Base-Backbone interact. energy: -1.258 local terms energy: -297.981250 where: bonds (distance) C4'-P energy: -54.896 bonds (distance) P-C4' energy: -61.009 flat angles C4'-P-C4' energy: -57.337 flat angles P-C4'-P energy: -37.643 tors. eta vs tors. theta energy: -87.096 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1073.128086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.128086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.128086 (E_RNA) where: Base-Base interactions energy: -620.500 where: short stacking energy: -248.205 Base-Backbone interact. energy: -0.341 local terms energy: -272.287087 where: bonds (distance) C4'-P energy: -53.865 bonds (distance) P-C4' energy: -52.309 flat angles C4'-P-C4' energy: -62.781 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -68.465 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1084.513209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.513209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.313209 (E_RNA) where: Base-Base interactions energy: -630.627 where: short stacking energy: -248.354 Base-Backbone interact. energy: -0.083 local terms energy: -275.602996 where: bonds (distance) C4'-P energy: -46.996 bonds (distance) P-C4' energy: -54.753 flat angles C4'-P-C4' energy: -59.969 flat angles P-C4'-P energy: -37.222 tors. eta vs tors. theta energy: -76.663 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1036.326321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.326321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.126321 (E_RNA) where: Base-Base interactions energy: -584.978 where: short stacking energy: -224.663 Base-Backbone interact. energy: -1.534 local terms energy: -271.613682 where: bonds (distance) C4'-P energy: -53.921 bonds (distance) P-C4' energy: -54.578 flat angles C4'-P-C4' energy: -51.660 flat angles P-C4'-P energy: -36.333 tors. eta vs tors. theta energy: -75.121 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1001.088918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.088918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.888918 (E_RNA) where: Base-Base interactions energy: -592.474 where: short stacking energy: -236.932 Base-Backbone interact. energy: -1.010 local terms energy: -229.404489 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -54.513 flat angles P-C4'-P energy: -36.473 tors. eta vs tors. theta energy: -54.756 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -983.792798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.792798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.792798 (E_RNA) where: Base-Base interactions energy: -564.820 where: short stacking energy: -229.338 Base-Backbone interact. energy: -0.940 local terms energy: -238.033101 where: bonds (distance) C4'-P energy: -43.289 bonds (distance) P-C4' energy: -47.475 flat angles C4'-P-C4' energy: -49.131 flat angles P-C4'-P energy: -40.380 tors. eta vs tors. theta energy: -57.757 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -981.022404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.022404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.822404 (E_RNA) where: Base-Base interactions energy: -567.942 where: short stacking energy: -219.464 Base-Backbone interact. energy: -0.306 local terms energy: -234.574260 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -54.339 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -70.928 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -902.403005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.403005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.603005 (E_RNA) where: Base-Base interactions energy: -536.302 where: short stacking energy: -213.257 Base-Backbone interact. energy: 1.834 local terms energy: -204.135018 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -53.551 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -893.292649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.292649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.092649 (E_RNA) where: Base-Base interactions energy: -526.000 where: short stacking energy: -178.165 Base-Backbone interact. energy: -0.243 local terms energy: -188.850128 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1155.115790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.115790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.115790 (E_RNA) where: Base-Base interactions energy: -670.036 where: short stacking energy: -272.459 Base-Backbone interact. energy: -0.309 local terms energy: -304.770531 where: bonds (distance) C4'-P energy: -56.567 bonds (distance) P-C4' energy: -54.993 flat angles C4'-P-C4' energy: -66.454 flat angles P-C4'-P energy: -42.571 tors. eta vs tors. theta energy: -84.185 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1108.137645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.137645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.537645 (E_RNA) where: Base-Base interactions energy: -647.423 where: short stacking energy: -263.280 Base-Backbone interact. energy: 0.399 local terms energy: -286.514024 where: bonds (distance) C4'-P energy: -54.394 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -61.904 flat angles P-C4'-P energy: -45.115 tors. eta vs tors. theta energy: -78.388 Dist. restrs. and SS energy: -174.600 (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: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1100.001067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.001067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.801067 (E_RNA) where: Base-Base interactions energy: -631.365 where: short stacking energy: -266.994 Base-Backbone interact. energy: -0.938 local terms energy: -289.498108 where: bonds (distance) C4'-P energy: -55.523 bonds (distance) P-C4' energy: -56.538 flat angles C4'-P-C4' energy: -62.054 flat angles P-C4'-P energy: -41.863 tors. eta vs tors. theta energy: -73.522 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1042.899069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.899069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.499069 (E_RNA) where: Base-Base interactions energy: -598.538 where: short stacking energy: -245.555 Base-Backbone interact. energy: -0.829 local terms energy: -267.132643 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -45.992 flat angles C4'-P-C4' energy: -61.722 flat angles P-C4'-P energy: -39.622 tors. eta vs tors. theta energy: -74.120 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1027.306204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.306204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.106204 (E_RNA) where: Base-Base interactions energy: -588.072 where: short stacking energy: -231.419 Base-Backbone interact. energy: -0.853 local terms energy: -260.180806 where: bonds (distance) C4'-P energy: -49.111 bonds (distance) P-C4' energy: -50.221 flat angles C4'-P-C4' energy: -52.995 flat angles P-C4'-P energy: -43.551 tors. eta vs tors. theta energy: -64.304 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -988.767016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.767016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.167016 (E_RNA) where: Base-Base interactions energy: -577.848 where: short stacking energy: -223.535 Base-Backbone interact. energy: -1.642 local terms energy: -234.677562 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -53.551 flat angles P-C4'-P energy: -37.166 tors. eta vs tors. theta energy: -59.003 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -997.525278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.525278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.725278 (E_RNA) where: Base-Base interactions energy: -576.246 where: short stacking energy: -232.293 Base-Backbone interact. energy: 2.085 local terms energy: -250.564794 where: bonds (distance) C4'-P energy: -51.582 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -50.695 flat angles P-C4'-P energy: -39.266 tors. eta vs tors. theta energy: -63.303 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -958.842842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.842842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.242842 (E_RNA) where: Base-Base interactions energy: -558.518 where: short stacking energy: -228.948 Base-Backbone interact. energy: 2.036 local terms energy: -227.760689 where: bonds (distance) C4'-P energy: -45.487 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -53.729 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -60.020 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -927.650569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.650569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.050569 (E_RNA) where: Base-Base interactions energy: -524.909 where: short stacking energy: -202.313 Base-Backbone interact. energy: -1.847 local terms energy: -226.295078 where: bonds (distance) C4'-P energy: -53.077 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -46.060 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -54.803 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -908.177201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.177201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.977201 (E_RNA) where: Base-Base interactions energy: -524.285 where: short stacking energy: -190.986 Base-Backbone interact. energy: -0.380 local terms energy: -214.312409 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -54.889 flat angles C4'-P-C4' energy: -43.741 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -55.854 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1144.763120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.763120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.763120 (E_RNA) where: Base-Base interactions energy: -673.544 where: short stacking energy: -268.922 Base-Backbone interact. energy: -3.099 local terms energy: -288.119993 where: bonds (distance) C4'-P energy: -55.326 bonds (distance) P-C4' energy: -48.195 flat angles C4'-P-C4' energy: -55.985 flat angles P-C4'-P energy: -44.437 tors. eta vs tors. theta energy: -84.176 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1116.623302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.623302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.623302 (E_RNA) where: Base-Base interactions energy: -649.242 where: short stacking energy: -272.274 Base-Backbone interact. energy: 0.393 local terms energy: -287.774384 where: bonds (distance) C4'-P energy: -51.959 bonds (distance) P-C4' energy: -52.585 flat angles C4'-P-C4' energy: -60.280 flat angles P-C4'-P energy: -45.393 tors. eta vs tors. theta energy: -77.558 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1092.505465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.505465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.905465 (E_RNA) where: Base-Base interactions energy: -626.122 where: short stacking energy: -254.155 Base-Backbone interact. energy: 0.283 local terms energy: -292.065592 where: bonds (distance) C4'-P energy: -51.397 bonds (distance) P-C4' energy: -60.386 flat angles C4'-P-C4' energy: -61.282 flat angles P-C4'-P energy: -38.054 tors. eta vs tors. theta energy: -80.946 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1051.876706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.876706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.476706 (E_RNA) where: Base-Base interactions energy: -622.142 where: short stacking energy: -241.170 Base-Backbone interact. energy: -1.133 local terms energy: -252.201885 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -51.730 flat angles C4'-P-C4' energy: -49.527 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -69.551 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1009.083936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.083936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.083936 (E_RNA) where: Base-Base interactions energy: -592.275 where: short stacking energy: -234.031 Base-Backbone interact. energy: -0.461 local terms energy: -236.348234 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -52.406 flat angles C4'-P-C4' energy: -49.169 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -61.517 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1005.481702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.481702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.281702 (E_RNA) where: Base-Base interactions energy: -572.378 where: short stacking energy: -231.856 Base-Backbone interact. energy: -0.361 local terms energy: -254.542791 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -47.039 flat angles C4'-P-C4' energy: -58.336 flat angles P-C4'-P energy: -41.776 tors. eta vs tors. theta energy: -69.069 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -982.725808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.725808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.525808 (E_RNA) where: Base-Base interactions energy: -541.568 where: short stacking energy: -224.813 Base-Backbone interact. energy: -0.308 local terms energy: -262.649064 where: bonds (distance) C4'-P energy: -47.530 bonds (distance) P-C4' energy: -57.965 flat angles C4'-P-C4' energy: -54.611 flat angles P-C4'-P energy: -36.248 tors. eta vs tors. theta energy: -66.295 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -951.559751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.559751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.959751 (E_RNA) where: Base-Base interactions energy: -569.348 where: short stacking energy: -208.295 Base-Backbone interact. energy: -2.792 local terms energy: -204.819295 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -48.779 flat angles C4'-P-C4' energy: -55.951 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -917.827219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.827219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.027219 (E_RNA) where: Base-Base interactions energy: -534.845 where: short stacking energy: -196.114 Base-Backbone interact. energy: -1.525 local terms energy: -208.656783 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -40.096 flat angles C4'-P-C4' energy: -49.883 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -52.567 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -891.153387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.153387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.953387 (E_RNA) where: Base-Base interactions energy: -488.487 where: short stacking energy: -189.943 Base-Backbone interact. energy: -1.340 local terms energy: -232.126252 where: bonds (distance) C4'-P energy: -43.033 bonds (distance) P-C4' energy: -51.321 flat angles C4'-P-C4' energy: -57.891 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1150.664121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.664121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.264121 (E_RNA) where: Base-Base interactions energy: -676.356 where: short stacking energy: -278.824 Base-Backbone interact. energy: -0.854 local terms energy: -297.054196 where: bonds (distance) C4'-P energy: -59.753 bonds (distance) P-C4' energy: -53.193 flat angles C4'-P-C4' energy: -58.746 flat angles P-C4'-P energy: -49.548 tors. eta vs tors. theta energy: -75.815 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1107.102761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.102761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.102761 (E_RNA) where: Base-Base interactions energy: -647.121 where: short stacking energy: -256.965 Base-Backbone interact. energy: -0.108 local terms energy: -279.873402 where: bonds (distance) C4'-P energy: -53.310 bonds (distance) P-C4' energy: -51.929 flat angles C4'-P-C4' energy: -59.941 flat angles P-C4'-P energy: -39.000 tors. eta vs tors. theta energy: -75.693 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1075.450243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.450243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.250243 (E_RNA) where: Base-Base interactions energy: -609.594 where: short stacking energy: -262.770 Base-Backbone interact. energy: 0.368 local terms energy: -288.024151 where: bonds (distance) C4'-P energy: -57.035 bonds (distance) P-C4' energy: -49.399 flat angles C4'-P-C4' energy: -64.010 flat angles P-C4'-P energy: -38.439 tors. eta vs tors. theta energy: -79.142 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1083.010147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.010147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.010147 (E_RNA) where: Base-Base interactions energy: -653.116 where: short stacking energy: -275.240 Base-Backbone interact. energy: -1.327 local terms energy: -248.566434 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -53.745 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -76.857 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1045.594863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.594863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.194863 (E_RNA) where: Base-Base interactions energy: -613.791 where: short stacking energy: -243.574 Base-Backbone interact. energy: -0.093 local terms energy: -255.310650 where: bonds (distance) C4'-P energy: -50.082 bonds (distance) P-C4' energy: -50.888 flat angles C4'-P-C4' energy: -57.283 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -73.014 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -989.151665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.151665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.551665 (E_RNA) where: Base-Base interactions energy: -565.989 where: short stacking energy: -219.143 Base-Backbone interact. energy: -0.363 local terms energy: -248.199587 where: bonds (distance) C4'-P energy: -51.706 bonds (distance) P-C4' energy: -50.023 flat angles C4'-P-C4' energy: -56.551 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -56.380 Dist. restrs. and SS energy: -174.600 (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: 238 Temperature: 1.200000 Total energy: -957.742911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.742911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.942911 (E_RNA) where: Base-Base interactions energy: -566.573 where: short stacking energy: -206.127 Base-Backbone interact. energy: -2.805 local terms energy: -215.564962 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -48.903 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -58.221 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -954.717921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.717921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.517921 (E_RNA) where: Base-Base interactions energy: -570.523 where: short stacking energy: -229.118 Base-Backbone interact. energy: -0.809 local terms energy: -214.186136 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -49.373 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -61.362 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -921.240341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.240341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.240341 (E_RNA) where: Base-Base interactions energy: -524.377 where: short stacking energy: -205.162 Base-Backbone interact. energy: -0.665 local terms energy: -225.198206 where: bonds (distance) C4'-P energy: -41.340 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -60.726 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -57.715 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -915.461542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.461542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.261542 (E_RNA) where: Base-Base interactions energy: -523.710 where: short stacking energy: -206.538 Base-Backbone interact. energy: -0.449 local terms energy: -222.102810 where: bonds (distance) C4'-P energy: -49.401 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -50.619 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1154.970671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.970671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.570671 (E_RNA) where: Base-Base interactions energy: -692.513 where: short stacking energy: -277.822 Base-Backbone interact. energy: -0.215 local terms energy: -285.842928 where: bonds (distance) C4'-P energy: -46.610 bonds (distance) P-C4' energy: -51.138 flat angles C4'-P-C4' energy: -63.872 flat angles P-C4'-P energy: -41.301 tors. eta vs tors. theta energy: -82.922 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1123.115813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.115813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.115813 (E_RNA) where: Base-Base interactions energy: -650.125 where: short stacking energy: -250.783 Base-Backbone interact. energy: -1.378 local terms energy: -291.612076 where: bonds (distance) C4'-P energy: -51.705 bonds (distance) P-C4' energy: -56.914 flat angles C4'-P-C4' energy: -59.391 flat angles P-C4'-P energy: -39.846 tors. eta vs tors. theta energy: -83.756 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1063.930331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.930331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.730331 (E_RNA) where: Base-Base interactions energy: -602.862 where: short stacking energy: -241.384 Base-Backbone interact. energy: -0.619 local terms energy: -282.249045 where: bonds (distance) C4'-P energy: -55.713 bonds (distance) P-C4' energy: -58.078 flat angles C4'-P-C4' energy: -61.921 flat angles P-C4'-P energy: -36.929 tors. eta vs tors. theta energy: -69.608 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1059.052045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.052045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.252045 (E_RNA) where: Base-Base interactions energy: -623.416 where: short stacking energy: -256.919 Base-Backbone interact. energy: -1.454 local terms energy: -261.382078 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -52.299 flat angles C4'-P-C4' energy: -56.657 flat angles P-C4'-P energy: -38.445 tors. eta vs tors. theta energy: -72.373 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1034.405924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.405924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.205924 (E_RNA) where: Base-Base interactions energy: -612.399 where: short stacking energy: -241.631 Base-Backbone interact. energy: -1.816 local terms energy: -241.991235 where: bonds (distance) C4'-P energy: -57.164 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -43.796 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -65.904 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -986.570526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.570526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.570526 (E_RNA) where: Base-Base interactions energy: -559.843 where: short stacking energy: -216.405 Base-Backbone interact. energy: 0.654 local terms energy: -247.381345 where: bonds (distance) C4'-P energy: -46.936 bonds (distance) P-C4' energy: -51.887 flat angles C4'-P-C4' energy: -55.532 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -64.114 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -966.453782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.453782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.053782 (E_RNA) where: Base-Base interactions energy: -545.853 where: short stacking energy: -209.187 Base-Backbone interact. energy: -0.525 local terms energy: -243.675247 where: bonds (distance) C4'-P energy: -54.412 bonds (distance) P-C4' energy: -39.410 flat angles C4'-P-C4' energy: -54.356 flat angles P-C4'-P energy: -36.627 tors. eta vs tors. theta energy: -58.870 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -953.718268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.718268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.518268 (E_RNA) where: Base-Base interactions energy: -535.492 where: short stacking energy: -205.966 Base-Backbone interact. energy: -0.743 local terms energy: -239.282787 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -53.430 flat angles C4'-P-C4' energy: -49.164 flat angles P-C4'-P energy: -36.895 tors. eta vs tors. theta energy: -55.007 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -902.158814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.158814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.558814 (E_RNA) where: Base-Base interactions energy: -512.687 where: short stacking energy: -201.232 Base-Backbone interact. energy: 0.126 local terms energy: -214.997426 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -49.790 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -59.247 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -919.767233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.767233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.967233 (E_RNA) where: Base-Base interactions energy: -511.467 where: short stacking energy: -201.176 Base-Backbone interact. energy: -1.773 local terms energy: -233.726416 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -53.621 flat angles P-C4'-P energy: -37.551 tors. eta vs tors. theta energy: -54.625 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1156.779105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.779105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.579105 (E_RNA) where: Base-Base interactions energy: -687.169 where: short stacking energy: -278.639 Base-Backbone interact. energy: -0.895 local terms energy: -290.515174 where: bonds (distance) C4'-P energy: -55.788 bonds (distance) P-C4' energy: -53.494 flat angles C4'-P-C4' energy: -63.788 flat angles P-C4'-P energy: -39.480 tors. eta vs tors. theta energy: -77.966 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1110.272875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.272875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.072875 (E_RNA) where: Base-Base interactions energy: -641.573 where: short stacking energy: -268.332 Base-Backbone interact. energy: 0.296 local terms energy: -290.795369 where: bonds (distance) C4'-P energy: -49.315 bonds (distance) P-C4' energy: -57.519 flat angles C4'-P-C4' energy: -61.987 flat angles P-C4'-P energy: -36.838 tors. eta vs tors. theta energy: -85.135 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1079.609365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.609365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.409365 (E_RNA) where: Base-Base interactions energy: -632.630 where: short stacking energy: -260.966 Base-Backbone interact. energy: -0.615 local terms energy: -268.165072 where: bonds (distance) C4'-P energy: -47.027 bonds (distance) P-C4' energy: -55.873 flat angles C4'-P-C4' energy: -57.054 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -78.795 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1074.759577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.759577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.359577 (E_RNA) where: Base-Base interactions energy: -618.046 where: short stacking energy: -241.832 Base-Backbone interact. energy: -1.363 local terms energy: -278.950452 where: bonds (distance) C4'-P energy: -56.616 bonds (distance) P-C4' energy: -56.200 flat angles C4'-P-C4' energy: -59.822 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -70.696 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1007.621224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.621224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.021224 (E_RNA) where: Base-Base interactions energy: -588.615 where: short stacking energy: -229.858 Base-Backbone interact. energy: 2.211 local terms energy: -246.616375 where: bonds (distance) C4'-P energy: -43.303 bonds (distance) P-C4' energy: -50.308 flat angles C4'-P-C4' energy: -54.962 flat angles P-C4'-P energy: -40.056 tors. eta vs tors. theta energy: -57.987 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1015.307316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.307316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.107316 (E_RNA) where: Base-Base interactions energy: -593.567 where: short stacking energy: -237.202 Base-Backbone interact. energy: -1.494 local terms energy: -242.046715 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -51.177 flat angles C4'-P-C4' energy: -53.248 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -73.083 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1007.368564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.368564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.968564 (E_RNA) where: Base-Base interactions energy: -580.892 where: short stacking energy: -234.111 Base-Backbone interact. energy: 2.313 local terms energy: -252.389556 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -52.945 flat angles C4'-P-C4' energy: -59.426 flat angles P-C4'-P energy: -36.124 tors. eta vs tors. theta energy: -62.268 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -984.822310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.822310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.822310 (E_RNA) where: Base-Base interactions energy: -560.617 where: short stacking energy: -223.823 Base-Backbone interact. energy: -0.644 local terms energy: -243.561515 where: bonds (distance) C4'-P energy: -35.913 bonds (distance) P-C4' energy: -55.364 flat angles C4'-P-C4' energy: -56.799 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -65.903 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -927.219217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.219217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.819217 (E_RNA) where: Base-Base interactions energy: -526.419 where: short stacking energy: -200.822 Base-Backbone interact. energy: -0.065 local terms energy: -224.335308 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -54.651 flat angles C4'-P-C4' energy: -48.809 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -869.918892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.918892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.318892 (E_RNA) where: Base-Base interactions energy: -491.316 where: short stacking energy: -187.516 Base-Backbone interact. energy: 1.545 local terms energy: -214.548063 where: bonds (distance) C4'-P energy: -47.536 bonds (distance) P-C4' energy: -45.324 flat angles C4'-P-C4' energy: -46.531 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -41.282 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1158.232802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.232802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.232802 (E_RNA) where: Base-Base interactions energy: -670.889 where: short stacking energy: -281.386 Base-Backbone interact. energy: -2.124 local terms energy: -305.219041 where: bonds (distance) C4'-P energy: -59.708 bonds (distance) P-C4' energy: -61.002 flat angles C4'-P-C4' energy: -58.431 flat angles P-C4'-P energy: -40.693 tors. eta vs tors. theta energy: -85.385 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1087.479942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.479942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.279942 (E_RNA) where: Base-Base interactions energy: -628.608 where: short stacking energy: -265.390 Base-Backbone interact. energy: -1.427 local terms energy: -279.245164 where: bonds (distance) C4'-P energy: -48.942 bonds (distance) P-C4' energy: -52.902 flat angles C4'-P-C4' energy: -58.097 flat angles P-C4'-P energy: -46.465 tors. eta vs tors. theta energy: -72.839 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1098.052518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.052518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.052518 (E_RNA) where: Base-Base interactions energy: -643.503 where: short stacking energy: -263.257 Base-Backbone interact. energy: -0.428 local terms energy: -274.121549 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -51.318 flat angles C4'-P-C4' energy: -50.785 flat angles P-C4'-P energy: -38.961 tors. eta vs tors. theta energy: -85.474 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1067.811519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.811519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.611519 (E_RNA) where: Base-Base interactions energy: -618.392 where: short stacking energy: -238.967 Base-Backbone interact. energy: -1.295 local terms energy: -269.924352 where: bonds (distance) C4'-P energy: -51.917 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -59.206 flat angles P-C4'-P energy: -41.126 tors. eta vs tors. theta energy: -70.261 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1008.328563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.328563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.928563 (E_RNA) where: Base-Base interactions energy: -593.551 where: short stacking energy: -227.655 Base-Backbone interact. energy: -2.233 local terms energy: -236.144364 where: bonds (distance) C4'-P energy: -44.488 bonds (distance) P-C4' energy: -51.410 flat angles C4'-P-C4' energy: -51.011 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -61.683 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1014.688433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.688433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.488433 (E_RNA) where: Base-Base interactions energy: -577.352 where: short stacking energy: -241.263 Base-Backbone interact. energy: -0.111 local terms energy: -259.024802 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -59.124 flat angles P-C4'-P energy: -42.473 tors. eta vs tors. theta energy: -73.064 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -987.475146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.475146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.075146 (E_RNA) where: Base-Base interactions energy: -571.545 where: short stacking energy: -223.347 Base-Backbone interact. energy: -0.252 local terms energy: -239.278139 where: bonds (distance) C4'-P energy: -42.931 bonds (distance) P-C4' energy: -36.073 flat angles C4'-P-C4' energy: -51.705 flat angles P-C4'-P energy: -42.369 tors. eta vs tors. theta energy: -66.200 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -936.801089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.801089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.001089 (E_RNA) where: Base-Base interactions energy: -544.610 where: short stacking energy: -214.339 Base-Backbone interact. energy: -1.600 local terms energy: -217.790895 where: bonds (distance) C4'-P energy: -39.709 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -58.841 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -955.270302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.270302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.070302 (E_RNA) where: Base-Base interactions energy: -554.520 where: short stacking energy: -219.624 Base-Backbone interact. energy: 6.221 local terms energy: -228.771755 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -69.132 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -893.890067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.890067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.090067 (E_RNA) where: Base-Base interactions energy: -503.584 where: short stacking energy: -197.932 Base-Backbone interact. energy: -2.524 local terms energy: -214.982219 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -48.127 flat angles P-C4'-P energy: -33.599 tors. eta vs tors. theta energy: -53.928 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1145.437991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.437991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.237991 (E_RNA) where: Base-Base interactions energy: -691.440 where: short stacking energy: -296.203 Base-Backbone interact. energy: -1.238 local terms energy: -274.560233 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -50.517 flat angles C4'-P-C4' energy: -63.180 flat angles P-C4'-P energy: -33.959 tors. eta vs tors. theta energy: -79.409 Dist. restrs. and SS energy: -178.200 (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: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1080.360260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.360260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.960260 (E_RNA) where: Base-Base interactions energy: -626.159 where: short stacking energy: -247.211 Base-Backbone interact. energy: -0.482 local terms energy: -277.318657 where: bonds (distance) C4'-P energy: -50.424 bonds (distance) P-C4' energy: -49.822 flat angles C4'-P-C4' energy: -59.010 flat angles P-C4'-P energy: -43.825 tors. eta vs tors. theta energy: -74.237 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1071.922485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.922485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.522485 (E_RNA) where: Base-Base interactions energy: -632.017 where: short stacking energy: -261.333 Base-Backbone interact. energy: -0.074 local terms energy: -263.430679 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -55.571 flat angles C4'-P-C4' energy: -57.029 flat angles P-C4'-P energy: -37.400 tors. eta vs tors. theta energy: -73.131 Dist. restrs. and SS energy: -176.400 (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: 242 Temperature: 1.050000 Total energy: -1096.957083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.957083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.957083 (E_RNA) where: Base-Base interactions energy: -645.571 where: short stacking energy: -262.559 Base-Backbone interact. energy: -0.936 local terms energy: -270.449884 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -53.106 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -83.489 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1025.328975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.328975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.728975 (E_RNA) where: Base-Base interactions energy: -593.506 where: short stacking energy: -250.094 Base-Backbone interact. energy: -0.624 local terms energy: -256.599206 where: bonds (distance) C4'-P energy: -52.662 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -47.559 flat angles P-C4'-P energy: -39.060 tors. eta vs tors. theta energy: -71.576 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -982.243669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.243669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.043669 (E_RNA) where: Base-Base interactions energy: -562.057 where: short stacking energy: -215.196 Base-Backbone interact. energy: -2.718 local terms energy: -239.268705 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -39.489 flat angles C4'-P-C4' energy: -58.453 flat angles P-C4'-P energy: -42.021 tors. eta vs tors. theta energy: -59.323 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -946.432231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.432231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.232231 (E_RNA) where: Base-Base interactions energy: -534.614 where: short stacking energy: -195.331 Base-Backbone interact. energy: 0.083 local terms energy: -233.701816 where: bonds (distance) C4'-P energy: -51.095 bonds (distance) P-C4' energy: -52.094 flat angles C4'-P-C4' energy: -44.531 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -57.306 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -959.125026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.125026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.925026 (E_RNA) where: Base-Base interactions energy: -541.522 where: short stacking energy: -215.066 Base-Backbone interact. energy: -0.061 local terms energy: -239.341647 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -52.441 flat angles C4'-P-C4' energy: -50.449 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -61.090 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -954.998810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.998810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.598810 (E_RNA) where: Base-Base interactions energy: -543.757 where: short stacking energy: -212.901 Base-Backbone interact. energy: -0.001 local terms energy: -234.840568 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -49.641 flat angles P-C4'-P energy: -39.135 tors. eta vs tors. theta energy: -52.724 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -904.703761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.703761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.103761 (E_RNA) where: Base-Base interactions energy: -502.185 where: short stacking energy: -173.441 Base-Backbone interact. energy: -0.654 local terms energy: -227.264740 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -51.177 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1135.878300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.878300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.878300 (E_RNA) where: Base-Base interactions energy: -663.856 where: short stacking energy: -280.511 Base-Backbone interact. energy: 0.003 local terms energy: -292.024624 where: bonds (distance) C4'-P energy: -55.733 bonds (distance) P-C4' energy: -52.866 flat angles C4'-P-C4' energy: -62.381 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -82.281 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1094.581121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.581121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.381121 (E_RNA) where: Base-Base interactions energy: -639.355 where: short stacking energy: -260.903 Base-Backbone interact. energy: -1.012 local terms energy: -276.013263 where: bonds (distance) C4'-P energy: -52.954 bonds (distance) P-C4' energy: -53.611 flat angles C4'-P-C4' energy: -55.023 flat angles P-C4'-P energy: -42.776 tors. eta vs tors. theta energy: -71.649 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1088.228085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.228085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.028085 (E_RNA) where: Base-Base interactions energy: -638.592 where: short stacking energy: -246.976 Base-Backbone interact. energy: 0.443 local terms energy: -271.878591 where: bonds (distance) C4'-P energy: -48.717 bonds (distance) P-C4' energy: -48.823 flat angles C4'-P-C4' energy: -63.718 flat angles P-C4'-P energy: -45.473 tors. eta vs tors. theta energy: -65.148 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1030.152218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.152218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.152218 (E_RNA) where: Base-Base interactions energy: -589.574 where: short stacking energy: -226.464 Base-Backbone interact. energy: -1.200 local terms energy: -259.377736 where: bonds (distance) C4'-P energy: -51.546 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -56.298 flat angles P-C4'-P energy: -38.227 tors. eta vs tors. theta energy: -64.429 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1045.812939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.812939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.812939 (E_RNA) where: Base-Base interactions energy: -602.168 where: short stacking energy: -238.317 Base-Backbone interact. energy: -1.094 local terms energy: -262.550401 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -57.715 flat angles C4'-P-C4' energy: -55.942 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -72.582 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1006.645383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.645383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.445383 (E_RNA) where: Base-Base interactions energy: -592.088 where: short stacking energy: -233.424 Base-Backbone interact. energy: -1.558 local terms energy: -234.799173 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -55.207 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -63.238 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -949.810173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.810173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.210173 (E_RNA) where: Base-Base interactions energy: -533.621 where: short stacking energy: -219.913 Base-Backbone interact. energy: -0.487 local terms energy: -241.102113 where: bonds (distance) C4'-P energy: -52.509 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -51.399 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -62.743 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -948.681583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.681583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.281583 (E_RNA) where: Base-Base interactions energy: -547.316 where: short stacking energy: -219.185 Base-Backbone interact. energy: -2.157 local terms energy: -222.808571 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -47.088 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -61.046 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -898.054119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.054119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.854119 (E_RNA) where: Base-Base interactions energy: -526.048 where: short stacking energy: -202.627 Base-Backbone interact. energy: 2.429 local terms energy: -196.235443 where: bonds (distance) C4'-P energy: -37.296 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -48.009 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -42.624 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -866.713945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.713945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.113945 (E_RNA) where: Base-Base interactions energy: -487.393 where: short stacking energy: -194.547 Base-Backbone interact. energy: -1.926 local terms energy: -211.795173 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -46.607 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -56.175 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1158.878274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.878274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.878274 (E_RNA) where: Base-Base interactions energy: -679.215 where: short stacking energy: -277.494 Base-Backbone interact. energy: 0.235 local terms energy: -299.898019 where: bonds (distance) C4'-P energy: -59.216 bonds (distance) P-C4' energy: -56.911 flat angles C4'-P-C4' energy: -65.158 flat angles P-C4'-P energy: -38.974 tors. eta vs tors. theta energy: -79.639 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1105.715700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.715700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.715700 (E_RNA) where: Base-Base interactions energy: -644.843 where: short stacking energy: -256.268 Base-Backbone interact. energy: 0.042 local terms energy: -280.914075 where: bonds (distance) C4'-P energy: -57.387 bonds (distance) P-C4' energy: -51.734 flat angles C4'-P-C4' energy: -60.614 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -77.108 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1086.023194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.023194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.023194 (E_RNA) where: Base-Base interactions energy: -637.816 where: short stacking energy: -259.482 Base-Backbone interact. energy: -0.496 local terms energy: -267.711620 where: bonds (distance) C4'-P energy: -49.373 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -58.405 flat angles P-C4'-P energy: -37.713 tors. eta vs tors. theta energy: -72.886 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1051.782085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.782085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.182085 (E_RNA) where: Base-Base interactions energy: -611.797 where: short stacking energy: -234.670 Base-Backbone interact. energy: -0.435 local terms energy: -264.949256 where: bonds (distance) C4'-P energy: -52.427 bonds (distance) P-C4' energy: -51.242 flat angles C4'-P-C4' energy: -56.451 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: -70.787 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1015.628055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.628055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.428055 (E_RNA) where: Base-Base interactions energy: -593.566 where: short stacking energy: -227.442 Base-Backbone interact. energy: 0.709 local terms energy: -244.571076 where: bonds (distance) C4'-P energy: -46.851 bonds (distance) P-C4' energy: -51.153 flat angles C4'-P-C4' energy: -52.336 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -63.658 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1043.232928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.232928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.832928 (E_RNA) where: Base-Base interactions energy: -588.292 where: short stacking energy: -239.314 Base-Backbone interact. energy: -1.465 local terms energy: -277.075294 where: bonds (distance) C4'-P energy: -51.592 bonds (distance) P-C4' energy: -59.428 flat angles C4'-P-C4' energy: -57.151 flat angles P-C4'-P energy: -34.967 tors. eta vs tors. theta energy: -73.938 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -955.729932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.729932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.929932 (E_RNA) where: Base-Base interactions energy: -544.171 where: short stacking energy: -220.592 Base-Backbone interact. energy: -1.490 local terms energy: -237.268433 where: bonds (distance) C4'-P energy: -52.536 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -67.410 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -941.020252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.020252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.620252 (E_RNA) where: Base-Base interactions energy: -540.075 where: short stacking energy: -212.748 Base-Backbone interact. energy: -0.326 local terms energy: -224.219449 where: bonds (distance) C4'-P energy: -46.275 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -51.395 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -52.641 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -916.381270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.381270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.181270 (E_RNA) where: Base-Base interactions energy: -521.345 where: short stacking energy: -200.025 Base-Backbone interact. energy: -0.333 local terms energy: -225.503217 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -46.612 flat angles P-C4'-P energy: -32.704 tors. eta vs tors. theta energy: -51.969 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -876.438577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.438577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.238577 (E_RNA) where: Base-Base interactions energy: -502.336 where: short stacking energy: -173.977 Base-Backbone interact. energy: -0.755 local terms energy: -195.147085 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -44.235 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1137.648688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.648688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.248688 (E_RNA) where: Base-Base interactions energy: -658.159 where: short stacking energy: -266.236 Base-Backbone interact. energy: -1.464 local terms energy: -301.625427 where: bonds (distance) C4'-P energy: -55.012 bonds (distance) P-C4' energy: -58.043 flat angles C4'-P-C4' energy: -62.470 flat angles P-C4'-P energy: -46.789 tors. eta vs tors. theta energy: -79.311 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1125.539344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.539344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.539344 (E_RNA) where: Base-Base interactions energy: -642.282 where: short stacking energy: -282.223 Base-Backbone interact. energy: -1.734 local terms energy: -301.523798 where: bonds (distance) C4'-P energy: -53.534 bonds (distance) P-C4' energy: -59.479 flat angles C4'-P-C4' energy: -67.624 flat angles P-C4'-P energy: -42.369 tors. eta vs tors. theta energy: -78.519 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1111.428191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.428191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.428191 (E_RNA) where: Base-Base interactions energy: -647.875 where: short stacking energy: -261.162 Base-Backbone interact. energy: -2.549 local terms energy: -281.003937 where: bonds (distance) C4'-P energy: -54.376 bonds (distance) P-C4' energy: -51.070 flat angles C4'-P-C4' energy: -56.884 flat angles P-C4'-P energy: -41.327 tors. eta vs tors. theta energy: -77.347 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1040.090958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.090958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.890958 (E_RNA) where: Base-Base interactions energy: -602.857 where: short stacking energy: -246.408 Base-Backbone interact. energy: 2.859 local terms energy: -261.893190 where: bonds (distance) C4'-P energy: -49.840 bonds (distance) P-C4' energy: -49.150 flat angles C4'-P-C4' energy: -55.452 flat angles P-C4'-P energy: -37.739 tors. eta vs tors. theta energy: -69.711 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1010.348602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.348602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.148602 (E_RNA) where: Base-Base interactions energy: -601.685 where: short stacking energy: -229.742 Base-Backbone interact. energy: -1.537 local terms energy: -228.926514 where: bonds (distance) C4'-P energy: -50.580 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -48.231 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -62.838 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1035.406149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.406149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.406149 (E_RNA) where: Base-Base interactions energy: -612.867 where: short stacking energy: -244.213 Base-Backbone interact. energy: -0.713 local terms energy: -241.826375 where: bonds (distance) C4'-P energy: -46.335 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -47.268 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -70.085 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -976.129590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.129590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.129590 (E_RNA) where: Base-Base interactions energy: -539.727 where: short stacking energy: -206.341 Base-Backbone interact. energy: -1.643 local terms energy: -254.758875 where: bonds (distance) C4'-P energy: -48.032 bonds (distance) P-C4' energy: -59.071 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -40.531 tors. eta vs tors. theta energy: -56.854 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -929.667982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.667982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.467982 (E_RNA) where: Base-Base interactions energy: -526.245 where: short stacking energy: -213.274 Base-Backbone interact. energy: -0.866 local terms energy: -233.357699 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -48.361 flat angles C4'-P-C4' energy: -50.434 flat angles P-C4'-P energy: -34.634 tors. eta vs tors. theta energy: -55.656 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -939.225036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.225036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.625036 (E_RNA) where: Base-Base interactions energy: -563.923 where: short stacking energy: -215.401 Base-Backbone interact. energy: 3.553 local terms energy: -204.254781 where: bonds (distance) C4'-P energy: -39.605 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -49.961 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -927.414929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.414929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.214929 (E_RNA) where: Base-Base interactions energy: -521.142 where: short stacking energy: -199.393 Base-Backbone interact. energy: -0.473 local terms energy: -227.599227 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -51.249 flat angles C4'-P-C4' energy: -43.468 flat angles P-C4'-P energy: -38.592 tors. eta vs tors. theta energy: -54.523 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1141.979081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.979081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.779081 (E_RNA) where: Base-Base interactions energy: -654.822 where: short stacking energy: -270.711 Base-Backbone interact. energy: -0.728 local terms energy: -308.229129 where: bonds (distance) C4'-P energy: -56.639 bonds (distance) P-C4' energy: -57.987 flat angles C4'-P-C4' energy: -63.191 flat angles P-C4'-P energy: -45.862 tors. eta vs tors. theta energy: -84.550 Dist. restrs. and SS energy: -178.200 (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: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1115.324112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.324112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.124112 (E_RNA) where: Base-Base interactions energy: -636.473 where: short stacking energy: -252.372 Base-Backbone interact. energy: -1.217 local terms energy: -299.433463 where: bonds (distance) C4'-P energy: -55.630 bonds (distance) P-C4' energy: -55.423 flat angles C4'-P-C4' energy: -62.881 flat angles P-C4'-P energy: -43.818 tors. eta vs tors. theta energy: -81.681 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1082.210880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.210880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.810880 (E_RNA) where: Base-Base interactions energy: -624.093 where: short stacking energy: -257.761 Base-Backbone interact. energy: -0.145 local terms energy: -281.572899 where: bonds (distance) C4'-P energy: -48.152 bonds (distance) P-C4' energy: -54.205 flat angles C4'-P-C4' energy: -57.213 flat angles P-C4'-P energy: -38.992 tors. eta vs tors. theta energy: -83.010 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1035.487547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.487547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.887547 (E_RNA) where: Base-Base interactions energy: -596.380 where: short stacking energy: -232.892 Base-Backbone interact. energy: -0.522 local terms energy: -263.985578 where: bonds (distance) C4'-P energy: -46.872 bonds (distance) P-C4' energy: -56.574 flat angles C4'-P-C4' energy: -62.304 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: -66.685 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1043.010543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.010543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.210543 (E_RNA) where: Base-Base interactions energy: -597.073 where: short stacking energy: -243.341 Base-Backbone interact. energy: 0.044 local terms energy: -273.181712 where: bonds (distance) C4'-P energy: -53.669 bonds (distance) P-C4' energy: -52.638 flat angles C4'-P-C4' energy: -61.080 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -70.563 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -995.805820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.805820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.605820 (E_RNA) where: Base-Base interactions energy: -568.261 where: short stacking energy: -209.885 Base-Backbone interact. energy: -2.514 local terms energy: -246.831045 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -59.110 flat angles P-C4'-P energy: -38.690 tors. eta vs tors. theta energy: -63.723 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -987.683471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.683471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.283471 (E_RNA) where: Base-Base interactions energy: -598.763 where: short stacking energy: -239.071 Base-Backbone interact. energy: 0.354 local terms energy: -212.875220 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -57.866 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -57.477 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -926.831947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.831947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.431947 (E_RNA) where: Base-Base interactions energy: -533.876 where: short stacking energy: -195.218 Base-Backbone interact. energy: 1.525 local terms energy: -218.081421 where: bonds (distance) C4'-P energy: -34.236 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -52.469 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -60.166 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -912.412679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.412679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.812679 (E_RNA) where: Base-Base interactions energy: -509.991 where: short stacking energy: -198.598 Base-Backbone interact. energy: 3.341 local terms energy: -231.162744 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -59.019 flat angles C4'-P-C4' energy: -44.762 flat angles P-C4'-P energy: -36.545 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: -174.600 (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: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -929.134910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.134910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.534910 (E_RNA) where: Base-Base interactions energy: -542.083 where: short stacking energy: -209.873 Base-Backbone interact. energy: -0.250 local terms energy: -212.201550 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -43.627 flat angles C4'-P-C4' energy: -48.971 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1140.998329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.998329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.998329 (E_RNA) where: Base-Base interactions energy: -675.497 where: short stacking energy: -283.715 Base-Backbone interact. energy: -0.365 local terms energy: -285.136729 where: bonds (distance) C4'-P energy: -53.574 bonds (distance) P-C4' energy: -48.994 flat angles C4'-P-C4' energy: -58.485 flat angles P-C4'-P energy: -45.137 tors. eta vs tors. theta energy: -78.947 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1123.801719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.801719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.401719 (E_RNA) where: Base-Base interactions energy: -656.227 where: short stacking energy: -253.837 Base-Backbone interact. energy: -0.763 local terms energy: -290.411158 where: bonds (distance) C4'-P energy: -63.394 bonds (distance) P-C4' energy: -51.764 flat angles C4'-P-C4' energy: -64.477 flat angles P-C4'-P energy: -36.715 tors. eta vs tors. theta energy: -74.060 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1081.508879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.508879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.108879 (E_RNA) where: Base-Base interactions energy: -630.471 where: short stacking energy: -254.787 Base-Backbone interact. energy: 0.195 local terms energy: -274.833061 where: bonds (distance) C4'-P energy: -50.788 bonds (distance) P-C4' energy: -55.477 flat angles C4'-P-C4' energy: -58.032 flat angles P-C4'-P energy: -39.163 tors. eta vs tors. theta energy: -71.374 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1033.751165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.751165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.351165 (E_RNA) where: Base-Base interactions energy: -593.456 where: short stacking energy: -243.911 Base-Backbone interact. energy: -0.142 local terms energy: -263.753222 where: bonds (distance) C4'-P energy: -53.834 bonds (distance) P-C4' energy: -55.447 flat angles C4'-P-C4' energy: -54.933 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -66.888 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1043.045782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.045782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.645782 (E_RNA) where: Base-Base interactions energy: -595.737 where: short stacking energy: -233.846 Base-Backbone interact. energy: -0.399 local terms energy: -270.510187 where: bonds (distance) C4'-P energy: -50.940 bonds (distance) P-C4' energy: -54.728 flat angles C4'-P-C4' energy: -50.197 flat angles P-C4'-P energy: -45.310 tors. eta vs tors. theta energy: -69.334 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -975.530151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.530151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.930151 (E_RNA) where: Base-Base interactions energy: -571.659 where: short stacking energy: -220.679 Base-Backbone interact. energy: -0.411 local terms energy: -228.860636 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -51.476 flat angles C4'-P-C4' energy: -47.074 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -63.255 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -965.390694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.390694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.790694 (E_RNA) where: Base-Base interactions energy: -552.309 where: short stacking energy: -209.490 Base-Backbone interact. energy: -1.303 local terms energy: -237.178598 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -53.706 flat angles C4'-P-C4' energy: -56.427 flat angles P-C4'-P energy: -35.416 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -926.776180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.776180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.176180 (E_RNA) where: Base-Base interactions energy: -527.639 where: short stacking energy: -208.042 Base-Backbone interact. energy: 1.242 local terms energy: -225.779472 where: bonds (distance) C4'-P energy: -52.587 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -47.166 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -52.744 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -934.325989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.325989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.325989 (E_RNA) where: Base-Base interactions energy: -533.399 where: short stacking energy: -208.001 Base-Backbone interact. energy: -2.323 local terms energy: -227.604412 where: bonds (distance) C4'-P energy: -55.402 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -45.924 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -52.953 Dist. restrs. and SS energy: -171.000 (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: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -916.351232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.351232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.751232 (E_RNA) where: Base-Base interactions energy: -513.606 where: short stacking energy: -203.014 Base-Backbone interact. energy: 0.655 local terms energy: -228.800278 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -49.966 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -60.489 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1154.106215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.106215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.906215 (E_RNA) where: Base-Base interactions energy: -678.226 where: short stacking energy: -273.075 Base-Backbone interact. energy: -1.656 local terms energy: -296.024502 where: bonds (distance) C4'-P energy: -55.727 bonds (distance) P-C4' energy: -51.598 flat angles C4'-P-C4' energy: -63.875 flat angles P-C4'-P energy: -42.542 tors. eta vs tors. theta energy: -82.283 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1108.345206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.345206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.945206 (E_RNA) where: Base-Base interactions energy: -667.151 where: short stacking energy: -264.405 Base-Backbone interact. energy: -0.451 local terms energy: -264.342668 where: bonds (distance) C4'-P energy: -48.292 bonds (distance) P-C4' energy: -51.133 flat angles C4'-P-C4' energy: -52.930 flat angles P-C4'-P energy: -38.189 tors. eta vs tors. theta energy: -73.798 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1068.965986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.965986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.765986 (E_RNA) where: Base-Base interactions energy: -618.842 where: short stacking energy: -239.952 Base-Backbone interact. energy: -0.363 local terms energy: -271.561146 where: bonds (distance) C4'-P energy: -52.852 bonds (distance) P-C4' energy: -53.221 flat angles C4'-P-C4' energy: -57.459 flat angles P-C4'-P energy: -40.883 tors. eta vs tors. theta energy: -67.146 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1070.096203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.096203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.096203 (E_RNA) where: Base-Base interactions energy: -625.816 where: short stacking energy: -253.087 Base-Backbone interact. energy: 0.766 local terms energy: -265.046363 where: bonds (distance) C4'-P energy: -49.053 bonds (distance) P-C4' energy: -47.673 flat angles C4'-P-C4' energy: -55.900 flat angles P-C4'-P energy: -35.607 tors. eta vs tors. theta energy: -76.814 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1049.865205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.865205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.665205 (E_RNA) where: Base-Base interactions energy: -609.147 where: short stacking energy: -249.422 Base-Backbone interact. energy: -0.958 local terms energy: -261.559526 where: bonds (distance) C4'-P energy: -53.858 bonds (distance) P-C4' energy: -49.826 flat angles C4'-P-C4' energy: -47.674 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -76.127 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -994.763844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.763844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.163844 (E_RNA) where: Base-Base interactions energy: -585.622 where: short stacking energy: -220.528 Base-Backbone interact. energy: -1.606 local terms energy: -232.935389 where: bonds (distance) C4'-P energy: -48.743 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -45.241 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -67.846 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -999.194102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.194102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.794102 (E_RNA) where: Base-Base interactions energy: -579.853 where: short stacking energy: -221.226 Base-Backbone interact. energy: -1.108 local terms energy: -241.832527 where: bonds (distance) C4'-P energy: -48.729 bonds (distance) P-C4' energy: -53.717 flat angles C4'-P-C4' energy: -56.658 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -56.802 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -954.660696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.660696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.460696 (E_RNA) where: Base-Base interactions energy: -532.666 where: short stacking energy: -216.735 Base-Backbone interact. energy: -1.463 local terms energy: -242.332054 where: bonds (distance) C4'-P energy: -49.799 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -53.911 flat angles P-C4'-P energy: -42.823 tors. eta vs tors. theta energy: -55.309 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -963.525173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.525173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.725173 (E_RNA) where: Base-Base interactions energy: -549.875 where: short stacking energy: -233.754 Base-Backbone interact. energy: -0.369 local terms energy: -240.481166 where: bonds (distance) C4'-P energy: -51.220 bonds (distance) P-C4' energy: -53.838 flat angles C4'-P-C4' energy: -46.689 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -67.145 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -943.198785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.198785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.998785 (E_RNA) where: Base-Base interactions energy: -551.976 where: short stacking energy: -208.019 Base-Backbone interact. energy: 2.177 local terms energy: -224.199883 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -54.165 flat angles P-C4'-P energy: -38.985 tors. eta vs tors. theta energy: -60.844 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1146.867158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.867158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.667158 (E_RNA) where: Base-Base interactions energy: -673.229 where: short stacking energy: -275.414 Base-Backbone interact. energy: -0.797 local terms energy: -294.641205 where: bonds (distance) C4'-P energy: -48.916 bonds (distance) P-C4' energy: -59.197 flat angles C4'-P-C4' energy: -65.468 flat angles P-C4'-P energy: -38.990 tors. eta vs tors. theta energy: -82.070 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1106.875950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.875950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.875950 (E_RNA) where: Base-Base interactions energy: -639.505 where: short stacking energy: -239.836 Base-Backbone interact. energy: -0.568 local terms energy: -286.803070 where: bonds (distance) C4'-P energy: -53.498 bonds (distance) P-C4' energy: -55.231 flat angles C4'-P-C4' energy: -60.114 flat angles P-C4'-P energy: -43.813 tors. eta vs tors. theta energy: -74.147 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1082.452917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.452917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.452917 (E_RNA) where: Base-Base interactions energy: -637.061 where: short stacking energy: -249.649 Base-Backbone interact. energy: -0.032 local terms energy: -265.359947 where: bonds (distance) C4'-P energy: -50.686 bonds (distance) P-C4' energy: -53.583 flat angles C4'-P-C4' energy: -55.145 flat angles P-C4'-P energy: -39.420 tors. eta vs tors. theta energy: -66.527 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1061.209608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.209608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.009608 (E_RNA) where: Base-Base interactions energy: -606.427 where: short stacking energy: -250.148 Base-Backbone interact. energy: -0.501 local terms energy: -276.081368 where: bonds (distance) C4'-P energy: -55.535 bonds (distance) P-C4' energy: -54.515 flat angles C4'-P-C4' energy: -52.266 flat angles P-C4'-P energy: -38.079 tors. eta vs tors. theta energy: -75.685 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1034.018720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.018720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.618720 (E_RNA) where: Base-Base interactions energy: -587.607 where: short stacking energy: -240.274 Base-Backbone interact. energy: -1.212 local terms energy: -277.799134 where: bonds (distance) C4'-P energy: -50.547 bonds (distance) P-C4' energy: -53.305 flat angles C4'-P-C4' energy: -57.248 flat angles P-C4'-P energy: -43.730 tors. eta vs tors. theta energy: -72.970 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1002.981949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.981949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.581949 (E_RNA) where: Base-Base interactions energy: -570.703 where: short stacking energy: -226.367 Base-Backbone interact. energy: -2.789 local terms energy: -253.090015 where: bonds (distance) C4'-P energy: -60.088 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -48.540 flat angles P-C4'-P energy: -36.553 tors. eta vs tors. theta energy: -69.306 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -962.493655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.493655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.893655 (E_RNA) where: Base-Base interactions energy: -550.788 where: short stacking energy: -205.876 Base-Backbone interact. energy: -1.271 local terms energy: -235.833965 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -49.464 flat angles P-C4'-P energy: -35.269 tors. eta vs tors. theta energy: -59.647 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -936.275853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.275853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.075853 (E_RNA) where: Base-Base interactions energy: -527.464 where: short stacking energy: -204.767 Base-Backbone interact. energy: 0.794 local terms energy: -231.405124 where: bonds (distance) C4'-P energy: -52.314 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -47.189 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -53.785 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -924.900005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.900005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.700005 (E_RNA) where: Base-Base interactions energy: -499.839 where: short stacking energy: -189.708 Base-Backbone interact. energy: 0.810 local terms energy: -247.670390 where: bonds (distance) C4'-P energy: -49.813 bonds (distance) P-C4' energy: -52.877 flat angles C4'-P-C4' energy: -51.815 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -60.067 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -899.143786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.143786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.143786 (E_RNA) where: Base-Base interactions energy: -518.564 where: short stacking energy: -200.138 Base-Backbone interact. energy: -0.944 local terms energy: -208.635452 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -55.289 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1135.162746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.162746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.162746 (E_RNA) where: Base-Base interactions energy: -654.824 where: short stacking energy: -266.787 Base-Backbone interact. energy: -0.982 local terms energy: -299.356999 where: bonds (distance) C4'-P energy: -60.366 bonds (distance) P-C4' energy: -61.418 flat angles C4'-P-C4' energy: -63.597 flat angles P-C4'-P energy: -39.051 tors. eta vs tors. theta energy: -74.925 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1142.454961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.454961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.054961 (E_RNA) where: Base-Base interactions energy: -676.644 where: short stacking energy: -267.970 Base-Backbone interact. energy: 1.189 local terms energy: -290.599997 where: bonds (distance) C4'-P energy: -57.315 bonds (distance) P-C4' energy: -55.868 flat angles C4'-P-C4' energy: -58.783 flat angles P-C4'-P energy: -38.710 tors. eta vs tors. theta energy: -79.924 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1095.863668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.863668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.863668 (E_RNA) where: Base-Base interactions energy: -618.917 where: short stacking energy: -253.441 Base-Backbone interact. energy: -0.236 local terms energy: -296.709915 where: bonds (distance) C4'-P energy: -60.004 bonds (distance) P-C4' energy: -55.949 flat angles C4'-P-C4' energy: -61.451 flat angles P-C4'-P energy: -38.761 tors. eta vs tors. theta energy: -80.545 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1053.941404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.941404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.741404 (E_RNA) where: Base-Base interactions energy: -606.022 where: short stacking energy: -241.967 Base-Backbone interact. energy: -0.703 local terms energy: -269.016535 where: bonds (distance) C4'-P energy: -57.312 bonds (distance) P-C4' energy: -54.289 flat angles C4'-P-C4' energy: -59.158 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -67.194 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1031.530958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.530958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.530958 (E_RNA) where: Base-Base interactions energy: -590.785 where: short stacking energy: -230.411 Base-Backbone interact. energy: 0.946 local terms energy: -261.691660 where: bonds (distance) C4'-P energy: -57.354 bonds (distance) P-C4' energy: -49.164 flat angles C4'-P-C4' energy: -50.596 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -70.521 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1030.937940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.937940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.537940 (E_RNA) where: Base-Base interactions energy: -604.376 where: short stacking energy: -246.194 Base-Backbone interact. energy: -2.680 local terms energy: -247.482409 where: bonds (distance) C4'-P energy: -46.923 bonds (distance) P-C4' energy: -49.048 flat angles C4'-P-C4' energy: -56.046 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -72.628 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -946.738861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.738861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.138861 (E_RNA) where: Base-Base interactions energy: -540.851 where: short stacking energy: -207.785 Base-Backbone interact. energy: -1.588 local terms energy: -229.700051 where: bonds (distance) C4'-P energy: -47.768 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -58.177 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -951.922522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.922522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.322522 (E_RNA) where: Base-Base interactions energy: -551.069 where: short stacking energy: -207.674 Base-Backbone interact. energy: -1.445 local terms energy: -224.809053 where: bonds (distance) C4'-P energy: -47.172 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -48.773 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -56.524 Dist. restrs. and SS energy: -174.600 (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: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -925.493956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.493956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.093956 (E_RNA) where: Base-Base interactions energy: -521.557 where: short stacking energy: -203.718 Base-Backbone interact. energy: 2.671 local terms energy: -230.208093 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -49.801 flat angles C4'-P-C4' energy: -46.730 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -52.417 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -895.085660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.085660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.685660 (E_RNA) where: Base-Base interactions energy: -524.246 where: short stacking energy: -180.068 Base-Backbone interact. energy: -0.040 local terms energy: -194.399784 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -51.327 flat angles C4'-P-C4' energy: -38.992 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1149.418975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.418975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.818975 (E_RNA) where: Base-Base interactions energy: -665.916 where: short stacking energy: -266.930 Base-Backbone interact. energy: -0.743 local terms energy: -308.159724 where: bonds (distance) C4'-P energy: -55.749 bonds (distance) P-C4' energy: -58.747 flat angles C4'-P-C4' energy: -66.752 flat angles P-C4'-P energy: -44.405 tors. eta vs tors. theta energy: -82.507 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1128.361584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.361584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.361584 (E_RNA) where: Base-Base interactions energy: -670.594 where: short stacking energy: -269.954 Base-Backbone interact. energy: -1.738 local terms energy: -276.029388 where: bonds (distance) C4'-P energy: -49.315 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -58.564 flat angles P-C4'-P energy: -41.729 tors. eta vs tors. theta energy: -79.130 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1093.552912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.552912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.152912 (E_RNA) where: Base-Base interactions energy: -639.825 where: short stacking energy: -254.199 Base-Backbone interact. energy: -0.685 local terms energy: -276.642984 where: bonds (distance) C4'-P energy: -55.739 bonds (distance) P-C4' energy: -56.940 flat angles C4'-P-C4' energy: -60.219 flat angles P-C4'-P energy: -38.450 tors. eta vs tors. theta energy: -65.296 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1070.767560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.767560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.567560 (E_RNA) where: Base-Base interactions energy: -623.193 where: short stacking energy: -262.582 Base-Backbone interact. energy: -0.706 local terms energy: -268.668632 where: bonds (distance) C4'-P energy: -49.568 bonds (distance) P-C4' energy: -55.479 flat angles C4'-P-C4' energy: -51.636 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -76.636 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1035.035022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.035022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.635022 (E_RNA) where: Base-Base interactions energy: -589.180 where: short stacking energy: -245.250 Base-Backbone interact. energy: 1.208 local terms energy: -270.663746 where: bonds (distance) C4'-P energy: -55.675 bonds (distance) P-C4' energy: -52.445 flat angles C4'-P-C4' energy: -58.690 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -71.827 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1014.690173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.690173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.290173 (E_RNA) where: Base-Base interactions energy: -573.269 where: short stacking energy: -229.541 Base-Backbone interact. energy: -1.600 local terms energy: -263.421171 where: bonds (distance) C4'-P energy: -49.878 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -58.007 flat angles P-C4'-P energy: -38.233 tors. eta vs tors. theta energy: -73.790 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -947.663105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.663105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.663105 (E_RNA) where: Base-Base interactions energy: -540.354 where: short stacking energy: -205.875 Base-Backbone interact. energy: 1.590 local terms energy: -228.899389 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -50.085 flat angles C4'-P-C4' energy: -50.017 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -55.739 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -975.022813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.022813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.422813 (E_RNA) where: Base-Base interactions energy: -568.620 where: short stacking energy: -235.555 Base-Backbone interact. energy: -1.212 local terms energy: -230.590523 where: bonds (distance) C4'-P energy: -46.247 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -51.457 flat angles P-C4'-P energy: -36.383 tors. eta vs tors. theta energy: -63.784 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -923.192925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.192925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.192925 (E_RNA) where: Base-Base interactions energy: -531.873 where: short stacking energy: -203.736 Base-Backbone interact. energy: -0.416 local terms energy: -210.903786 where: bonds (distance) C4'-P energy: -33.646 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -46.333 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -899.609735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.609735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.809735 (E_RNA) where: Base-Base interactions energy: -505.081 where: short stacking energy: -198.059 Base-Backbone interact. energy: 0.524 local terms energy: -222.253588 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -38.151 tors. eta vs tors. theta energy: -58.745 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1137.957477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.957477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.957477 (E_RNA) where: Base-Base interactions energy: -656.605 where: short stacking energy: -269.138 Base-Backbone interact. energy: -1.299 local terms energy: -300.053367 where: bonds (distance) C4'-P energy: -62.118 bonds (distance) P-C4' energy: -61.860 flat angles C4'-P-C4' energy: -56.330 flat angles P-C4'-P energy: -36.909 tors. eta vs tors. theta energy: -82.836 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1129.294320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.294320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.894320 (E_RNA) where: Base-Base interactions energy: -665.285 where: short stacking energy: -282.841 Base-Backbone interact. energy: -1.197 local terms energy: -286.412237 where: bonds (distance) C4'-P energy: -55.507 bonds (distance) P-C4' energy: -50.882 flat angles C4'-P-C4' energy: -60.116 flat angles P-C4'-P energy: -43.451 tors. eta vs tors. theta energy: -76.456 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1068.897555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.897555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.897555 (E_RNA) where: Base-Base interactions energy: -627.370 where: short stacking energy: -244.448 Base-Backbone interact. energy: -0.271 local terms energy: -261.256493 where: bonds (distance) C4'-P energy: -54.938 bonds (distance) P-C4' energy: -49.831 flat angles C4'-P-C4' energy: -52.129 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -65.916 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1074.461799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.461799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.261799 (E_RNA) where: Base-Base interactions energy: -636.421 where: short stacking energy: -248.650 Base-Backbone interact. energy: -1.578 local terms energy: -258.263056 where: bonds (distance) C4'-P energy: -37.871 bonds (distance) P-C4' energy: -53.013 flat angles C4'-P-C4' energy: -62.088 flat angles P-C4'-P energy: -37.307 tors. eta vs tors. theta energy: -67.985 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1064.479582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.479582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.079582 (E_RNA) where: Base-Base interactions energy: -625.099 where: short stacking energy: -254.835 Base-Backbone interact. energy: -2.295 local terms energy: -260.684935 where: bonds (distance) C4'-P energy: -55.593 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -47.492 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -77.699 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1016.917759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.917759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.917759 (E_RNA) where: Base-Base interactions energy: -595.856 where: short stacking energy: -246.486 Base-Backbone interact. energy: -0.515 local terms energy: -240.547058 where: bonds (distance) C4'-P energy: -48.604 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -60.717 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -69.644 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -986.358969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.358969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.158969 (E_RNA) where: Base-Base interactions energy: -561.816 where: short stacking energy: -208.723 Base-Backbone interact. energy: 0.003 local terms energy: -246.346003 where: bonds (distance) C4'-P energy: -47.711 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -51.674 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -65.701 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -948.010103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.010103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.810103 (E_RNA) where: Base-Base interactions energy: -541.427 where: short stacking energy: -220.302 Base-Backbone interact. energy: 2.656 local terms energy: -231.039100 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -68.795 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -944.224350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.224350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.224350 (E_RNA) where: Base-Base interactions energy: -526.487 where: short stacking energy: -201.189 Base-Backbone interact. energy: -0.036 local terms energy: -237.701498 where: bonds (distance) C4'-P energy: -51.812 bonds (distance) P-C4' energy: -53.483 flat angles C4'-P-C4' energy: -49.863 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -53.022 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -895.763155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.763155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.163155 (E_RNA) where: Base-Base interactions energy: -541.508 where: short stacking energy: -209.938 Base-Backbone interact. energy: 0.845 local terms energy: -180.500247 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -36.966 flat angles C4'-P-C4' energy: -37.479 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1142.779806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.779806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.579806 (E_RNA) where: Base-Base interactions energy: -668.483 where: short stacking energy: -264.422 Base-Backbone interact. energy: -0.674 local terms energy: -295.422777 where: bonds (distance) C4'-P energy: -58.110 bonds (distance) P-C4' energy: -59.470 flat angles C4'-P-C4' energy: -59.510 flat angles P-C4'-P energy: -41.463 tors. eta vs tors. theta energy: -76.870 Dist. restrs. and SS energy: -178.200 (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: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1117.857047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.857047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.857047 (E_RNA) where: Base-Base interactions energy: -650.896 where: short stacking energy: -265.853 Base-Backbone interact. energy: -0.700 local terms energy: -286.260556 where: bonds (distance) C4'-P energy: -51.698 bonds (distance) P-C4' energy: -52.339 flat angles C4'-P-C4' energy: -53.432 flat angles P-C4'-P energy: -48.241 tors. eta vs tors. theta energy: -80.550 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1098.019397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.019397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.419397 (E_RNA) where: Base-Base interactions energy: -637.422 where: short stacking energy: -263.413 Base-Backbone interact. energy: 2.453 local terms energy: -288.450190 where: bonds (distance) C4'-P energy: -52.290 bonds (distance) P-C4' energy: -54.646 flat angles C4'-P-C4' energy: -58.879 flat angles P-C4'-P energy: -38.945 tors. eta vs tors. theta energy: -83.691 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1082.001288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.001288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.001288 (E_RNA) where: Base-Base interactions energy: -633.110 where: short stacking energy: -250.583 Base-Backbone interact. energy: -1.448 local terms energy: -267.443242 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -56.068 flat angles C4'-P-C4' energy: -57.326 flat angles P-C4'-P energy: -35.770 tors. eta vs tors. theta energy: -73.405 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1041.171799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.171799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.171799 (E_RNA) where: Base-Base interactions energy: -604.975 where: short stacking energy: -239.810 Base-Backbone interact. energy: -1.375 local terms energy: -254.821562 where: bonds (distance) C4'-P energy: -54.500 bonds (distance) P-C4' energy: -51.910 flat angles C4'-P-C4' energy: -48.453 flat angles P-C4'-P energy: -36.674 tors. eta vs tors. theta energy: -63.286 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1008.280565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.280565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.880565 (E_RNA) where: Base-Base interactions energy: -591.844 where: short stacking energy: -238.618 Base-Backbone interact. energy: 0.157 local terms energy: -240.194515 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -50.100 flat angles C4'-P-C4' energy: -52.635 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -67.255 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1003.119106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.119106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.319106 (E_RNA) where: Base-Base interactions energy: -591.731 where: short stacking energy: -227.783 Base-Backbone interact. energy: -0.319 local terms energy: -238.269643 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -49.630 flat angles C4'-P-C4' energy: -48.671 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -71.473 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -943.474554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.474554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.874554 (E_RNA) where: Base-Base interactions energy: -553.540 where: short stacking energy: -210.183 Base-Backbone interact. energy: -1.407 local terms energy: -213.927608 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -50.008 flat angles C4'-P-C4' energy: -48.738 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -58.163 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -924.795487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.795487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.195487 (E_RNA) where: Base-Base interactions energy: -534.717 where: short stacking energy: -208.787 Base-Backbone interact. energy: 0.692 local terms energy: -216.170734 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -42.529 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -52.941 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -903.933530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.933530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.733530 (E_RNA) where: Base-Base interactions energy: -521.629 where: short stacking energy: -198.523 Base-Backbone interact. energy: 1.085 local terms energy: -214.189351 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -45.786 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -55.179 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1143.731969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.731969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.731969 (E_RNA) where: Base-Base interactions energy: -675.752 where: short stacking energy: -273.649 Base-Backbone interact. energy: -2.179 local terms energy: -285.800876 where: bonds (distance) C4'-P energy: -54.633 bonds (distance) P-C4' energy: -49.313 flat angles C4'-P-C4' energy: -61.473 flat angles P-C4'-P energy: -40.900 tors. eta vs tors. theta energy: -79.482 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1121.207771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.207771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.807771 (E_RNA) where: Base-Base interactions energy: -656.609 where: short stacking energy: -262.461 Base-Backbone interact. energy: 0.597 local terms energy: -288.795700 where: bonds (distance) C4'-P energy: -54.352 bonds (distance) P-C4' energy: -58.113 flat angles C4'-P-C4' energy: -59.208 flat angles P-C4'-P energy: -39.094 tors. eta vs tors. theta energy: -78.029 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1107.598125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.598125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.798125 (E_RNA) where: Base-Base interactions energy: -652.170 where: short stacking energy: -268.207 Base-Backbone interact. energy: -0.464 local terms energy: -282.163625 where: bonds (distance) C4'-P energy: -53.096 bonds (distance) P-C4' energy: -50.588 flat angles C4'-P-C4' energy: -59.982 flat angles P-C4'-P energy: -38.019 tors. eta vs tors. theta energy: -80.479 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1068.531714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.531714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.131714 (E_RNA) where: Base-Base interactions energy: -623.405 where: short stacking energy: -243.540 Base-Backbone interact. energy: -1.206 local terms energy: -267.520519 where: bonds (distance) C4'-P energy: -49.428 bonds (distance) P-C4' energy: -55.648 flat angles C4'-P-C4' energy: -52.874 flat angles P-C4'-P energy: -42.250 tors. eta vs tors. theta energy: -67.321 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1076.081609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.081609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.881609 (E_RNA) where: Base-Base interactions energy: -639.821 where: short stacking energy: -257.117 Base-Backbone interact. energy: -0.696 local terms energy: -257.364622 where: bonds (distance) C4'-P energy: -48.683 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -33.199 tors. eta vs tors. theta energy: -79.345 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1013.677982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.677982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.277982 (E_RNA) where: Base-Base interactions energy: -600.739 where: short stacking energy: -235.124 Base-Backbone interact. energy: 0.514 local terms energy: -237.053436 where: bonds (distance) C4'-P energy: -53.460 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -50.490 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -64.817 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -999.154750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.154750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.754750 (E_RNA) where: Base-Base interactions energy: -561.960 where: short stacking energy: -227.714 Base-Backbone interact. energy: -1.041 local terms energy: -259.753405 where: bonds (distance) C4'-P energy: -50.835 bonds (distance) P-C4' energy: -44.759 flat angles C4'-P-C4' energy: -58.625 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -72.857 Dist. restrs. and SS energy: -176.400 (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: 254 Temperature: 1.250000 Total energy: -944.106251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.106251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.706251 (E_RNA) where: Base-Base interactions energy: -544.655 where: short stacking energy: -198.752 Base-Backbone interact. energy: 1.498 local terms energy: -224.549774 where: bonds (distance) C4'-P energy: -44.335 bonds (distance) P-C4' energy: -50.355 flat angles C4'-P-C4' energy: -52.793 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -931.456492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.456492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.456492 (E_RNA) where: Base-Base interactions energy: -529.993 where: short stacking energy: -209.060 Base-Backbone interact. energy: -1.189 local terms energy: -229.274660 where: bonds (distance) C4'-P energy: -35.942 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -53.184 flat angles P-C4'-P energy: -35.777 tors. eta vs tors. theta energy: -57.996 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -912.283150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.283150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.083150 (E_RNA) where: Base-Base interactions energy: -538.529 where: short stacking energy: -194.021 Base-Backbone interact. energy: 1.798 local terms energy: -206.352889 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -40.638 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -51.969 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1144.402915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.402915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.402915 (E_RNA) where: Base-Base interactions energy: -676.811 where: short stacking energy: -284.712 Base-Backbone interact. energy: -0.833 local terms energy: -286.758936 where: bonds (distance) C4'-P energy: -59.194 bonds (distance) P-C4' energy: -50.407 flat angles C4'-P-C4' energy: -54.447 flat angles P-C4'-P energy: -41.659 tors. eta vs tors. theta energy: -81.053 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1110.777422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.777422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.777422 (E_RNA) where: Base-Base interactions energy: -641.634 where: short stacking energy: -269.317 Base-Backbone interact. energy: -1.385 local terms energy: -287.758259 where: bonds (distance) C4'-P energy: -47.805 bonds (distance) P-C4' energy: -56.460 flat angles C4'-P-C4' energy: -60.383 flat angles P-C4'-P energy: -43.552 tors. eta vs tors. theta energy: -79.558 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1097.516183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.516183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.516183 (E_RNA) where: Base-Base interactions energy: -642.138 where: short stacking energy: -267.355 Base-Backbone interact. energy: -0.250 local terms energy: -275.128666 where: bonds (distance) C4'-P energy: -59.312 bonds (distance) P-C4' energy: -49.151 flat angles C4'-P-C4' energy: -52.735 flat angles P-C4'-P energy: -41.820 tors. eta vs tors. theta energy: -72.110 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1077.988444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.988444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.988444 (E_RNA) where: Base-Base interactions energy: -622.350 where: short stacking energy: -259.840 Base-Backbone interact. energy: -0.374 local terms energy: -275.264304 where: bonds (distance) C4'-P energy: -54.049 bonds (distance) P-C4' energy: -51.166 flat angles C4'-P-C4' energy: -52.017 flat angles P-C4'-P energy: -42.947 tors. eta vs tors. theta energy: -75.086 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1061.101199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.101199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.901199 (E_RNA) where: Base-Base interactions energy: -624.332 where: short stacking energy: -250.147 Base-Backbone interact. energy: -0.960 local terms energy: -257.609445 where: bonds (distance) C4'-P energy: -44.495 bonds (distance) P-C4' energy: -50.503 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -36.898 tors. eta vs tors. theta energy: -77.974 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1019.143231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.143231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.343231 (E_RNA) where: Base-Base interactions energy: -607.641 where: short stacking energy: -241.036 Base-Backbone interact. energy: 3.046 local terms energy: -241.748615 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -53.721 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -66.969 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1025.109416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.109416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.509416 (E_RNA) where: Base-Base interactions energy: -581.519 where: short stacking energy: -226.005 Base-Backbone interact. energy: -0.654 local terms energy: -268.336656 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -49.768 flat angles C4'-P-C4' energy: -63.887 flat angles P-C4'-P energy: -39.695 tors. eta vs tors. theta energy: -69.173 Dist. restrs. and SS energy: -174.600 (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: 255 Temperature: 1.250000 Total energy: -965.283978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.283978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.683978 (E_RNA) where: Base-Base interactions energy: -562.924 where: short stacking energy: -228.247 Base-Backbone interact. energy: -0.159 local terms energy: -227.600589 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -52.609 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -63.336 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -921.860278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.860278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.060278 (E_RNA) where: Base-Base interactions energy: -530.910 where: short stacking energy: -188.288 Base-Backbone interact. energy: -1.884 local terms energy: -216.266379 where: bonds (distance) C4'-P energy: -48.322 bonds (distance) P-C4' energy: -57.615 flat angles C4'-P-C4' energy: -43.233 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -913.291647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.291647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.691647 (E_RNA) where: Base-Base interactions energy: -504.041 where: short stacking energy: -205.232 Base-Backbone interact. energy: -0.602 local terms energy: -234.048686 where: bonds (distance) C4'-P energy: -42.146 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -56.381 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -58.882 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1148.583896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.583896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.383896 (E_RNA) where: Base-Base interactions energy: -687.182 where: short stacking energy: -283.424 Base-Backbone interact. energy: -0.926 local terms energy: -282.275748 where: bonds (distance) C4'-P energy: -49.056 bonds (distance) P-C4' energy: -52.473 flat angles C4'-P-C4' energy: -62.447 flat angles P-C4'-P energy: -36.130 tors. eta vs tors. theta energy: -82.170 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1113.092078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.092078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.092078 (E_RNA) where: Base-Base interactions energy: -655.292 where: short stacking energy: -276.412 Base-Backbone interact. energy: -1.073 local terms energy: -276.726789 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -54.604 flat angles C4'-P-C4' energy: -61.709 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -81.594 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1097.615470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.615470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.015470 (E_RNA) where: Base-Base interactions energy: -632.337 where: short stacking energy: -258.253 Base-Backbone interact. energy: -0.478 local terms energy: -290.199959 where: bonds (distance) C4'-P energy: -58.781 bonds (distance) P-C4' energy: -51.267 flat angles C4'-P-C4' energy: -61.673 flat angles P-C4'-P energy: -40.123 tors. eta vs tors. theta energy: -78.356 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1071.310674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.310674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.310674 (E_RNA) where: Base-Base interactions energy: -617.953 where: short stacking energy: -259.962 Base-Backbone interact. energy: -0.190 local terms energy: -273.167368 where: bonds (distance) C4'-P energy: -55.075 bonds (distance) P-C4' energy: -52.021 flat angles C4'-P-C4' energy: -57.467 flat angles P-C4'-P energy: -37.215 tors. eta vs tors. theta energy: -71.389 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1061.888317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.888317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.688317 (E_RNA) where: Base-Base interactions energy: -611.705 where: short stacking energy: -254.989 Base-Backbone interact. energy: -0.589 local terms energy: -271.394472 where: bonds (distance) C4'-P energy: -49.251 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -63.686 flat angles P-C4'-P energy: -43.442 tors. eta vs tors. theta energy: -74.788 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1020.628253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.628253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.028253 (E_RNA) where: Base-Base interactions energy: -611.089 where: short stacking energy: -237.559 Base-Backbone interact. energy: -0.118 local terms energy: -234.821799 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -47.519 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -64.375 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1033.793550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.793550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.793550 (E_RNA) where: Base-Base interactions energy: -594.658 where: short stacking energy: -238.200 Base-Backbone interact. energy: 1.639 local terms energy: -260.774927 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -51.471 flat angles C4'-P-C4' energy: -59.757 flat angles P-C4'-P energy: -39.280 tors. eta vs tors. theta energy: -68.363 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -931.747906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.747906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.347906 (E_RNA) where: Base-Base interactions energy: -523.053 where: short stacking energy: -208.624 Base-Backbone interact. energy: -0.359 local terms energy: -231.935981 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -65.025 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -949.659592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.659592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.259592 (E_RNA) where: Base-Base interactions energy: -557.132 where: short stacking energy: -228.292 Base-Backbone interact. energy: -0.163 local terms energy: -215.964459 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -44.567 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -67.769 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -871.839039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.839039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.639039 (E_RNA) where: Base-Base interactions energy: -515.297 where: short stacking energy: -196.465 Base-Backbone interact. energy: 0.605 local terms energy: -187.946721 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -38.157 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -41.651 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1137.459683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.459683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.459683 (E_RNA) where: Base-Base interactions energy: -679.581 where: short stacking energy: -270.246 Base-Backbone interact. energy: -0.549 local terms energy: -277.329946 where: bonds (distance) C4'-P energy: -51.066 bonds (distance) P-C4' energy: -46.834 flat angles C4'-P-C4' energy: -60.583 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -79.962 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1118.515197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.515197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.515197 (E_RNA) where: Base-Base interactions energy: -645.589 where: short stacking energy: -274.553 Base-Backbone interact. energy: -0.521 local terms energy: -292.405760 where: bonds (distance) C4'-P energy: -56.286 bonds (distance) P-C4' energy: -49.020 flat angles C4'-P-C4' energy: -61.742 flat angles P-C4'-P energy: -39.419 tors. eta vs tors. theta energy: -85.938 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1102.342534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.342534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.342534 (E_RNA) where: Base-Base interactions energy: -630.595 where: short stacking energy: -274.560 Base-Backbone interact. energy: -2.171 local terms energy: -298.576859 where: bonds (distance) C4'-P energy: -60.236 bonds (distance) P-C4' energy: -54.045 flat angles C4'-P-C4' energy: -58.798 flat angles P-C4'-P energy: -47.931 tors. eta vs tors. theta energy: -77.568 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1084.701386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.701386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.501386 (E_RNA) where: Base-Base interactions energy: -623.502 where: short stacking energy: -248.649 Base-Backbone interact. energy: -0.037 local terms energy: -282.962459 where: bonds (distance) C4'-P energy: -51.099 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -62.806 flat angles P-C4'-P energy: -43.857 tors. eta vs tors. theta energy: -78.075 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1063.988483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.988483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.588483 (E_RNA) where: Base-Base interactions energy: -619.816 where: short stacking energy: -240.167 Base-Backbone interact. energy: -0.699 local terms energy: -267.073821 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -50.948 flat angles C4'-P-C4' energy: -59.113 flat angles P-C4'-P energy: -41.279 tors. eta vs tors. theta energy: -71.230 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1020.869678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.869678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.069678 (E_RNA) where: Base-Base interactions energy: -590.277 where: short stacking energy: -231.161 Base-Backbone interact. energy: 0.728 local terms energy: -258.521115 where: bonds (distance) C4'-P energy: -51.842 bonds (distance) P-C4' energy: -52.393 flat angles C4'-P-C4' energy: -54.939 flat angles P-C4'-P energy: -39.803 tors. eta vs tors. theta energy: -59.545 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1015.343820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.343820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.743820 (E_RNA) where: Base-Base interactions energy: -582.989 where: short stacking energy: -237.256 Base-Backbone interact. energy: -0.392 local terms energy: -257.362738 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -46.558 flat angles C4'-P-C4' energy: -52.435 flat angles P-C4'-P energy: -41.475 tors. eta vs tors. theta energy: -75.851 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -956.014436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.014436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.214436 (E_RNA) where: Base-Base interactions energy: -533.401 where: short stacking energy: -201.183 Base-Backbone interact. energy: -1.117 local terms energy: -248.696391 where: bonds (distance) C4'-P energy: -47.034 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -50.594 flat angles P-C4'-P energy: -38.981 tors. eta vs tors. theta energy: -65.146 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -945.746389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.746389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.946389 (E_RNA) where: Base-Base interactions energy: -530.794 where: short stacking energy: -221.477 Base-Backbone interact. energy: -1.016 local terms energy: -241.136255 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -53.937 flat angles C4'-P-C4' energy: -53.216 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -63.384 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -844.599017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.599017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.999017 (E_RNA) where: Base-Base interactions energy: -475.202 where: short stacking energy: -188.243 Base-Backbone interact. energy: 1.953 local terms energy: -196.749965 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -55.162 flat angles C4'-P-C4' energy: -38.189 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -33.751 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1129.687997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.687997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.487997 (E_RNA) where: Base-Base interactions energy: -646.028 where: short stacking energy: -274.782 Base-Backbone interact. energy: 0.775 local terms energy: -306.235150 where: bonds (distance) C4'-P energy: -52.349 bonds (distance) P-C4' energy: -59.523 flat angles C4'-P-C4' energy: -64.627 flat angles P-C4'-P energy: -47.517 tors. eta vs tors. theta energy: -82.220 Dist. restrs. and SS energy: -178.200 (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: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1151.750636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.750636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.350636 (E_RNA) where: Base-Base interactions energy: -688.207 where: short stacking energy: -287.118 Base-Backbone interact. energy: -2.640 local terms energy: -284.503713 where: bonds (distance) C4'-P energy: -55.591 bonds (distance) P-C4' energy: -50.492 flat angles C4'-P-C4' energy: -53.888 flat angles P-C4'-P energy: -45.249 tors. eta vs tors. theta energy: -79.284 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1098.559396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.559396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.559396 (E_RNA) where: Base-Base interactions energy: -643.472 where: short stacking energy: -264.472 Base-Backbone interact. energy: -0.697 local terms energy: -274.390436 where: bonds (distance) C4'-P energy: -61.008 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -52.974 flat angles P-C4'-P energy: -41.061 tors. eta vs tors. theta energy: -75.168 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1078.111613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.111613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.111613 (E_RNA) where: Base-Base interactions energy: -636.196 where: short stacking energy: -262.027 Base-Backbone interact. energy: -0.130 local terms energy: -270.786028 where: bonds (distance) C4'-P energy: -50.197 bonds (distance) P-C4' energy: -54.576 flat angles C4'-P-C4' energy: -51.284 flat angles P-C4'-P energy: -36.859 tors. eta vs tors. theta energy: -77.871 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1030.656638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.656638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.656638 (E_RNA) where: Base-Base interactions energy: -597.029 where: short stacking energy: -239.322 Base-Backbone interact. energy: -0.256 local terms energy: -253.371667 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -50.693 flat angles C4'-P-C4' energy: -54.365 flat angles P-C4'-P energy: -42.460 tors. eta vs tors. theta energy: -61.938 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1046.550438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.550438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.950438 (E_RNA) where: Base-Base interactions energy: -622.836 where: short stacking energy: -244.249 Base-Backbone interact. energy: -0.172 local terms energy: -248.941967 where: bonds (distance) C4'-P energy: -45.453 bonds (distance) P-C4' energy: -50.723 flat angles C4'-P-C4' energy: -47.258 flat angles P-C4'-P energy: -35.621 tors. eta vs tors. theta energy: -69.887 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1014.068934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.068934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.668934 (E_RNA) where: Base-Base interactions energy: -601.707 where: short stacking energy: -221.832 Base-Backbone interact. energy: 2.251 local terms energy: -238.212772 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -51.972 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -62.906 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -953.518348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.518348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.518348 (E_RNA) where: Base-Base interactions energy: -559.287 where: short stacking energy: -205.421 Base-Backbone interact. energy: -1.061 local terms energy: -213.170875 where: bonds (distance) C4'-P energy: -35.375 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -45.776 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -60.373 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -902.642853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.642853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.242853 (E_RNA) where: Base-Base interactions energy: -505.099 where: short stacking energy: -201.880 Base-Backbone interact. energy: 2.179 local terms energy: -223.323214 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -45.273 flat angles C4'-P-C4' energy: -48.782 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -53.033 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -932.425565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.425565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.825565 (E_RNA) where: Base-Base interactions energy: -517.395 where: short stacking energy: -200.744 Base-Backbone interact. energy: -0.874 local terms energy: -239.557086 where: bonds (distance) C4'-P energy: -49.514 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -57.462 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1126.928353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.928353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.728353 (E_RNA) where: Base-Base interactions energy: -659.208 where: short stacking energy: -258.833 Base-Backbone interact. energy: -0.632 local terms energy: -288.889171 where: bonds (distance) C4'-P energy: -53.909 bonds (distance) P-C4' energy: -54.283 flat angles C4'-P-C4' energy: -61.204 flat angles P-C4'-P energy: -42.477 tors. eta vs tors. theta energy: -77.016 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1108.686951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.686951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.486951 (E_RNA) where: Base-Base interactions energy: -645.240 where: short stacking energy: -266.133 Base-Backbone interact. energy: 1.621 local terms energy: -286.867852 where: bonds (distance) C4'-P energy: -57.744 bonds (distance) P-C4' energy: -55.758 flat angles C4'-P-C4' energy: -61.181 flat angles P-C4'-P energy: -37.616 tors. eta vs tors. theta energy: -74.569 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1106.585390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.585390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.585390 (E_RNA) where: Base-Base interactions energy: -642.931 where: short stacking energy: -258.378 Base-Backbone interact. energy: -0.348 local terms energy: -283.306095 where: bonds (distance) C4'-P energy: -47.120 bonds (distance) P-C4' energy: -55.591 flat angles C4'-P-C4' energy: -58.877 flat angles P-C4'-P energy: -45.953 tors. eta vs tors. theta energy: -75.766 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1071.172593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.172593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.572593 (E_RNA) where: Base-Base interactions energy: -628.454 where: short stacking energy: -258.079 Base-Backbone interact. energy: 0.503 local terms energy: -268.621206 where: bonds (distance) C4'-P energy: -55.926 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -57.284 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -73.980 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1021.444835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.444835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.844835 (E_RNA) where: Base-Base interactions energy: -598.046 where: short stacking energy: -244.411 Base-Backbone interact. energy: 3.051 local terms energy: -251.849533 where: bonds (distance) C4'-P energy: -51.460 bonds (distance) P-C4' energy: -51.946 flat angles C4'-P-C4' energy: -56.640 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -66.104 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1033.464410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.464410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.064410 (E_RNA) where: Base-Base interactions energy: -603.424 where: short stacking energy: -244.382 Base-Backbone interact. energy: -0.810 local terms energy: -252.829762 where: bonds (distance) C4'-P energy: -49.410 bonds (distance) P-C4' energy: -49.099 flat angles C4'-P-C4' energy: -52.132 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -74.537 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1023.902386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.902386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.702386 (E_RNA) where: Base-Base interactions energy: -609.708 where: short stacking energy: -243.520 Base-Backbone interact. energy: 1.873 local terms energy: -237.866803 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -48.218 flat angles P-C4'-P energy: -42.549 tors. eta vs tors. theta energy: -70.072 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -946.878543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.878543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.678543 (E_RNA) where: Base-Base interactions energy: -549.869 where: short stacking energy: -210.002 Base-Backbone interact. energy: -0.792 local terms energy: -218.017989 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -36.119 flat angles C4'-P-C4' energy: -57.472 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -57.086 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -883.344066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.344066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.944066 (E_RNA) where: Base-Base interactions energy: -502.577 where: short stacking energy: -181.568 Base-Backbone interact. energy: -1.116 local terms energy: -203.251522 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -47.710 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -44.023 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -897.169269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.169269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.769269 (E_RNA) where: Base-Base interactions energy: -502.294 where: short stacking energy: -186.815 Base-Backbone interact. energy: -0.220 local terms energy: -218.255064 where: bonds (distance) C4'-P energy: -35.688 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -48.972 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -56.505 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1141.043084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.043084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.843084 (E_RNA) where: Base-Base interactions energy: -677.016 where: short stacking energy: -279.754 Base-Backbone interact. energy: -2.144 local terms energy: -283.683716 where: bonds (distance) C4'-P energy: -53.250 bonds (distance) P-C4' energy: -54.386 flat angles C4'-P-C4' energy: -57.252 flat angles P-C4'-P energy: -39.846 tors. eta vs tors. theta energy: -78.949 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1104.412317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.412317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.012317 (E_RNA) where: Base-Base interactions energy: -642.109 where: short stacking energy: -259.988 Base-Backbone interact. energy: 0.049 local terms energy: -285.951510 where: bonds (distance) C4'-P energy: -56.320 bonds (distance) P-C4' energy: -54.309 flat angles C4'-P-C4' energy: -59.380 flat angles P-C4'-P energy: -40.605 tors. eta vs tors. theta energy: -75.336 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1106.136453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.136453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.136453 (E_RNA) where: Base-Base interactions energy: -656.088 where: short stacking energy: -263.348 Base-Backbone interact. energy: 0.489 local terms energy: -270.537537 where: bonds (distance) C4'-P energy: -52.455 bonds (distance) P-C4' energy: -59.290 flat angles C4'-P-C4' energy: -57.915 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -73.577 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1101.732529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.732529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.532529 (E_RNA) where: Base-Base interactions energy: -643.128 where: short stacking energy: -254.027 Base-Backbone interact. energy: -1.107 local terms energy: -279.297250 where: bonds (distance) C4'-P energy: -56.988 bonds (distance) P-C4' energy: -50.432 flat angles C4'-P-C4' energy: -64.035 flat angles P-C4'-P energy: -36.688 tors. eta vs tors. theta energy: -71.155 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1070.503363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.503363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.103363 (E_RNA) where: Base-Base interactions energy: -623.117 where: short stacking energy: -248.189 Base-Backbone interact. energy: -0.543 local terms energy: -270.443013 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -55.022 flat angles C4'-P-C4' energy: -58.502 flat angles P-C4'-P energy: -41.069 tors. eta vs tors. theta energy: -72.798 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1002.315501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.315501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.915501 (E_RNA) where: Base-Base interactions energy: -558.204 where: short stacking energy: -227.610 Base-Backbone interact. energy: -0.632 local terms energy: -267.079637 where: bonds (distance) C4'-P energy: -51.336 bonds (distance) P-C4' energy: -58.642 flat angles C4'-P-C4' energy: -53.418 flat angles P-C4'-P energy: -42.888 tors. eta vs tors. theta energy: -60.796 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1020.791098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.791098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.191098 (E_RNA) where: Base-Base interactions energy: -598.234 where: short stacking energy: -242.349 Base-Backbone interact. energy: 0.962 local terms energy: -248.918313 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -60.119 flat angles P-C4'-P energy: -40.348 tors. eta vs tors. theta energy: -61.286 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -997.129375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.129375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.129375 (E_RNA) where: Base-Base interactions energy: -565.715 where: short stacking energy: -220.495 Base-Backbone interact. energy: -1.403 local terms energy: -250.011491 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -54.360 flat angles C4'-P-C4' energy: -55.318 flat angles P-C4'-P energy: -39.021 tors. eta vs tors. theta energy: -57.973 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -917.616290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.616290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.416290 (E_RNA) where: Base-Base interactions energy: -518.691 where: short stacking energy: -183.709 Base-Backbone interact. energy: -0.727 local terms energy: -228.998505 where: bonds (distance) C4'-P energy: -45.779 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -56.611 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -54.995 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -852.402069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.402069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.802069 (E_RNA) where: Base-Base interactions energy: -496.575 where: short stacking energy: -168.005 Base-Backbone interact. energy: 1.103 local terms energy: -182.330969 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -40.693 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -44.830 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1140.531176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.531176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.931176 (E_RNA) where: Base-Base interactions energy: -665.759 where: short stacking energy: -272.773 Base-Backbone interact. energy: -0.897 local terms energy: -299.275847 where: bonds (distance) C4'-P energy: -51.007 bonds (distance) P-C4' energy: -54.534 flat angles C4'-P-C4' energy: -65.464 flat angles P-C4'-P energy: -49.189 tors. eta vs tors. theta energy: -79.082 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1114.400524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.400524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.200524 (E_RNA) where: Base-Base interactions energy: -664.786 where: short stacking energy: -244.305 Base-Backbone interact. energy: -0.934 local terms energy: -270.480549 where: bonds (distance) C4'-P energy: -55.514 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -55.171 flat angles P-C4'-P energy: -41.331 tors. eta vs tors. theta energy: -72.467 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1099.813315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.813315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.613315 (E_RNA) where: Base-Base interactions energy: -655.474 where: short stacking energy: -269.825 Base-Backbone interact. energy: -0.525 local terms energy: -265.614451 where: bonds (distance) C4'-P energy: -56.333 bonds (distance) P-C4' energy: -40.332 flat angles C4'-P-C4' energy: -55.076 flat angles P-C4'-P energy: -37.219 tors. eta vs tors. theta energy: -76.655 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1083.719219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.719219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.319219 (E_RNA) where: Base-Base interactions energy: -625.020 where: short stacking energy: -257.668 Base-Backbone interact. energy: -0.203 local terms energy: -282.095950 where: bonds (distance) C4'-P energy: -49.192 bonds (distance) P-C4' energy: -53.831 flat angles C4'-P-C4' energy: -64.108 flat angles P-C4'-P energy: -38.926 tors. eta vs tors. theta energy: -76.039 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1073.428601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.428601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.228601 (E_RNA) where: Base-Base interactions energy: -621.112 where: short stacking energy: -253.101 Base-Backbone interact. energy: -0.106 local terms energy: -274.010777 where: bonds (distance) C4'-P energy: -51.119 bonds (distance) P-C4' energy: -48.880 flat angles C4'-P-C4' energy: -58.876 flat angles P-C4'-P energy: -37.026 tors. eta vs tors. theta energy: -78.111 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1060.003001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.003001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.803001 (E_RNA) where: Base-Base interactions energy: -627.988 where: short stacking energy: -257.768 Base-Backbone interact. energy: -1.564 local terms energy: -252.250872 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -52.915 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -76.011 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -989.891804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.891804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.691804 (E_RNA) where: Base-Base interactions energy: -563.453 where: short stacking energy: -223.883 Base-Backbone interact. energy: 1.407 local terms energy: -249.646124 where: bonds (distance) C4'-P energy: -47.850 bonds (distance) P-C4' energy: -51.761 flat angles C4'-P-C4' energy: -50.570 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -66.120 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -959.676006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.676006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.076006 (E_RNA) where: Base-Base interactions energy: -552.662 where: short stacking energy: -233.041 Base-Backbone interact. energy: -1.526 local terms energy: -230.888663 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -36.292 flat angles C4'-P-C4' energy: -65.334 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -60.868 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -895.909667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.909667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.709667 (E_RNA) where: Base-Base interactions energy: -522.392 where: short stacking energy: -192.928 Base-Backbone interact. energy: 0.751 local terms energy: -196.067952 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -48.310 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -881.861871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.861871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.861871 (E_RNA) where: Base-Base interactions energy: -504.959 where: short stacking energy: -194.146 Base-Backbone interact. energy: 2.347 local terms energy: -208.249623 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -51.056 flat angles P-C4'-P energy: -32.267 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1128.054129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.054129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.054129 (E_RNA) where: Base-Base interactions energy: -671.503 where: short stacking energy: -265.950 Base-Backbone interact. energy: 0.331 local terms energy: -276.882071 where: bonds (distance) C4'-P energy: -53.910 bonds (distance) P-C4' energy: -53.160 flat angles C4'-P-C4' energy: -65.634 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -71.950 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1111.403592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.403592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.203592 (E_RNA) where: Base-Base interactions energy: -657.675 where: short stacking energy: -275.411 Base-Backbone interact. energy: -0.256 local terms energy: -275.272340 where: bonds (distance) C4'-P energy: -50.180 bonds (distance) P-C4' energy: -52.238 flat angles C4'-P-C4' energy: -55.491 flat angles P-C4'-P energy: -43.938 tors. eta vs tors. theta energy: -73.426 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1111.376850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.376850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.976850 (E_RNA) where: Base-Base interactions energy: -647.979 where: short stacking energy: -265.497 Base-Backbone interact. energy: -0.703 local terms energy: -286.294778 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -52.429 flat angles C4'-P-C4' energy: -61.898 flat angles P-C4'-P energy: -47.992 tors. eta vs tors. theta energy: -76.501 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1072.739956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.739956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.739956 (E_RNA) where: Base-Base interactions energy: -622.704 where: short stacking energy: -265.573 Base-Backbone interact. energy: -1.680 local terms energy: -277.355975 where: bonds (distance) C4'-P energy: -51.384 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -54.173 flat angles P-C4'-P energy: -44.342 tors. eta vs tors. theta energy: -77.491 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1081.008961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.008961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.608961 (E_RNA) where: Base-Base interactions energy: -633.154 where: short stacking energy: -241.734 Base-Backbone interact. energy: -0.415 local terms energy: -271.039443 where: bonds (distance) C4'-P energy: -57.153 bonds (distance) P-C4' energy: -51.945 flat angles C4'-P-C4' energy: -55.033 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -74.176 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1031.687564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.687564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.887564 (E_RNA) where: Base-Base interactions energy: -600.584 where: short stacking energy: -249.119 Base-Backbone interact. energy: -0.226 local terms energy: -258.078254 where: bonds (distance) C4'-P energy: -52.448 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -54.342 flat angles P-C4'-P energy: -40.088 tors. eta vs tors. theta energy: -71.936 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -967.076721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.076721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.276721 (E_RNA) where: Base-Base interactions energy: -569.619 where: short stacking energy: -222.855 Base-Backbone interact. energy: -0.700 local terms energy: -223.957452 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -46.928 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -67.370 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -942.172020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.172020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.772020 (E_RNA) where: Base-Base interactions energy: -538.182 where: short stacking energy: -208.801 Base-Backbone interact. energy: 0.041 local terms energy: -227.630884 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -51.975 flat angles C4'-P-C4' energy: -46.446 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -64.798 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -915.517094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.517094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.317094 (E_RNA) where: Base-Base interactions energy: -510.890 where: short stacking energy: -203.672 Base-Backbone interact. energy: -0.759 local terms energy: -234.667658 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -48.931 flat angles C4'-P-C4' energy: -50.673 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -59.253 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -870.151601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.151601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.151601 (E_RNA) where: Base-Base interactions energy: -489.478 where: short stacking energy: -181.456 Base-Backbone interact. energy: -2.337 local terms energy: -198.336416 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -50.801 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1124.908634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.908634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.708634 (E_RNA) where: Base-Base interactions energy: -665.547 where: short stacking energy: -267.111 Base-Backbone interact. energy: -0.944 local terms energy: -280.217391 where: bonds (distance) C4'-P energy: -46.364 bonds (distance) P-C4' energy: -60.099 flat angles C4'-P-C4' energy: -56.879 flat angles P-C4'-P energy: -41.604 tors. eta vs tors. theta energy: -75.271 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1102.823522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.823522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.623522 (E_RNA) where: Base-Base interactions energy: -637.031 where: short stacking energy: -253.815 Base-Backbone interact. energy: 2.504 local terms energy: -290.096787 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -60.429 flat angles C4'-P-C4' energy: -62.881 flat angles P-C4'-P energy: -46.427 tors. eta vs tors. theta energy: -73.673 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1110.398408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.398408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.398408 (E_RNA) where: Base-Base interactions energy: -650.777 where: short stacking energy: -262.282 Base-Backbone interact. energy: -0.135 local terms energy: -279.486034 where: bonds (distance) C4'-P energy: -49.860 bonds (distance) P-C4' energy: -53.594 flat angles C4'-P-C4' energy: -57.002 flat angles P-C4'-P energy: -42.422 tors. eta vs tors. theta energy: -76.608 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1072.889994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.889994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.689994 (E_RNA) where: Base-Base interactions energy: -631.017 where: short stacking energy: -260.289 Base-Backbone interact. energy: -0.753 local terms energy: -262.920082 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -49.881 flat angles C4'-P-C4' energy: -64.372 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -77.479 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1060.301809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.301809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.901809 (E_RNA) where: Base-Base interactions energy: -621.489 where: short stacking energy: -244.070 Base-Backbone interact. energy: -0.899 local terms energy: -261.514638 where: bonds (distance) C4'-P energy: -50.385 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -60.410 flat angles P-C4'-P energy: -41.056 tors. eta vs tors. theta energy: -72.135 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1066.279014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.279014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.079014 (E_RNA) where: Base-Base interactions energy: -613.544 where: short stacking energy: -242.963 Base-Backbone interact. energy: 1.669 local terms energy: -276.204346 where: bonds (distance) C4'-P energy: -57.756 bonds (distance) P-C4' energy: -51.862 flat angles C4'-P-C4' energy: -58.339 flat angles P-C4'-P energy: -38.530 tors. eta vs tors. theta energy: -69.717 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -983.360716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.360716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.360716 (E_RNA) where: Base-Base interactions energy: -553.724 where: short stacking energy: -223.360 Base-Backbone interact. energy: -0.792 local terms energy: -248.844807 where: bonds (distance) C4'-P energy: -51.867 bonds (distance) P-C4' energy: -54.996 flat angles C4'-P-C4' energy: -50.246 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -59.235 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -939.919836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.919836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.519836 (E_RNA) where: Base-Base interactions energy: -542.288 where: short stacking energy: -225.680 Base-Backbone interact. energy: -1.072 local terms energy: -220.160646 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -36.683 tors. eta vs tors. theta energy: -54.505 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -882.189215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.189215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.589215 (E_RNA) where: Base-Base interactions energy: -490.986 where: short stacking energy: -186.311 Base-Backbone interact. energy: 1.330 local terms energy: -217.932738 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -48.662 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -867.441163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.441163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.241163 (E_RNA) where: Base-Base interactions energy: -506.890 where: short stacking energy: -192.573 Base-Backbone interact. energy: -3.318 local terms energy: -179.032867 where: bonds (distance) C4'-P energy: -40.207 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -41.651 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1139.039569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.039569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.839569 (E_RNA) where: Base-Base interactions energy: -671.298 where: short stacking energy: -263.686 Base-Backbone interact. energy: -0.602 local terms energy: -288.939400 where: bonds (distance) C4'-P energy: -53.232 bonds (distance) P-C4' energy: -63.362 flat angles C4'-P-C4' energy: -58.174 flat angles P-C4'-P energy: -44.965 tors. eta vs tors. theta energy: -69.207 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1095.794013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.794013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.394013 (E_RNA) where: Base-Base interactions energy: -636.595 where: short stacking energy: -269.385 Base-Backbone interact. energy: -1.259 local terms energy: -281.540059 where: bonds (distance) C4'-P energy: -55.635 bonds (distance) P-C4' energy: -44.255 flat angles C4'-P-C4' energy: -62.067 flat angles P-C4'-P energy: -43.723 tors. eta vs tors. theta energy: -75.860 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1108.656860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.656860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.656860 (E_RNA) where: Base-Base interactions energy: -654.760 where: short stacking energy: -254.026 Base-Backbone interact. energy: -0.424 local terms energy: -273.472933 where: bonds (distance) C4'-P energy: -42.884 bonds (distance) P-C4' energy: -55.780 flat angles C4'-P-C4' energy: -59.553 flat angles P-C4'-P energy: -43.169 tors. eta vs tors. theta energy: -72.088 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1080.685075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.685075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.085075 (E_RNA) where: Base-Base interactions energy: -629.529 where: short stacking energy: -261.714 Base-Backbone interact. energy: 0.065 local terms energy: -276.621015 where: bonds (distance) C4'-P energy: -52.941 bonds (distance) P-C4' energy: -54.710 flat angles C4'-P-C4' energy: -54.261 flat angles P-C4'-P energy: -42.557 tors. eta vs tors. theta energy: -72.151 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1045.616836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.616836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.416836 (E_RNA) where: Base-Base interactions energy: -594.001 where: short stacking energy: -237.966 Base-Backbone interact. energy: -1.367 local terms energy: -272.048247 where: bonds (distance) C4'-P energy: -47.756 bonds (distance) P-C4' energy: -54.892 flat angles C4'-P-C4' energy: -57.051 flat angles P-C4'-P energy: -43.178 tors. eta vs tors. theta energy: -69.171 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1048.723862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.723862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.523862 (E_RNA) where: Base-Base interactions energy: -612.251 where: short stacking energy: -244.223 Base-Backbone interact. energy: -0.848 local terms energy: -257.424848 where: bonds (distance) C4'-P energy: -49.326 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -58.606 flat angles P-C4'-P energy: -36.318 tors. eta vs tors. theta energy: -72.636 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -974.665364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.665364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.465364 (E_RNA) where: Base-Base interactions energy: -567.354 where: short stacking energy: -226.431 Base-Backbone interact. energy: 4.501 local terms energy: -233.613061 where: bonds (distance) C4'-P energy: -50.941 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -49.569 flat angles P-C4'-P energy: -40.277 tors. eta vs tors. theta energy: -64.198 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -942.725771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.725771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.325771 (E_RNA) where: Base-Base interactions energy: -539.005 where: short stacking energy: -207.518 Base-Backbone interact. energy: -0.672 local terms energy: -226.647898 where: bonds (distance) C4'-P energy: -47.548 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -59.241 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -905.020182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.020182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.820182 (E_RNA) where: Base-Base interactions energy: -520.987 where: short stacking energy: -195.927 Base-Backbone interact. energy: -1.806 local terms energy: -213.027391 where: bonds (distance) C4'-P energy: -45.650 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -45.128 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -892.867723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.867723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.667723 (E_RNA) where: Base-Base interactions energy: -497.622 where: short stacking energy: -190.341 Base-Backbone interact. energy: -0.661 local terms energy: -225.384696 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -49.255 flat angles C4'-P-C4' energy: -54.341 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1115.813406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.813406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.813406 (E_RNA) where: Base-Base interactions energy: -650.144 where: short stacking energy: -267.038 Base-Backbone interact. energy: -1.131 local terms energy: -284.537758 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -58.389 flat angles C4'-P-C4' energy: -65.260 flat angles P-C4'-P energy: -41.669 tors. eta vs tors. theta energy: -75.547 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1125.851063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.851063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.651063 (E_RNA) where: Base-Base interactions energy: -666.808 where: short stacking energy: -259.994 Base-Backbone interact. energy: -2.234 local terms energy: -278.609110 where: bonds (distance) C4'-P energy: -53.802 bonds (distance) P-C4' energy: -53.174 flat angles C4'-P-C4' energy: -58.374 flat angles P-C4'-P energy: -37.452 tors. eta vs tors. theta energy: -75.807 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1086.197628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.197628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.197628 (E_RNA) where: Base-Base interactions energy: -642.196 where: short stacking energy: -247.441 Base-Backbone interact. energy: -2.016 local terms energy: -261.986462 where: bonds (distance) C4'-P energy: -51.735 bonds (distance) P-C4' energy: -51.682 flat angles C4'-P-C4' energy: -53.714 flat angles P-C4'-P energy: -31.809 tors. eta vs tors. theta energy: -73.045 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1072.941562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.941562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.741562 (E_RNA) where: Base-Base interactions energy: -628.499 where: short stacking energy: -249.808 Base-Backbone interact. energy: 0.835 local terms energy: -267.076998 where: bonds (distance) C4'-P energy: -49.875 bonds (distance) P-C4' energy: -54.050 flat angles C4'-P-C4' energy: -54.958 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -73.329 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1045.009329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.009329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.609329 (E_RNA) where: Base-Base interactions energy: -609.411 where: short stacking energy: -241.894 Base-Backbone interact. energy: -0.505 local terms energy: -258.693050 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -57.931 flat angles P-C4'-P energy: -40.163 tors. eta vs tors. theta energy: -72.918 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1041.462011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.462011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.462011 (E_RNA) where: Base-Base interactions energy: -609.785 where: short stacking energy: -250.138 Base-Backbone interact. energy: -0.740 local terms energy: -259.936927 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -53.675 flat angles C4'-P-C4' energy: -53.909 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -75.686 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -955.918162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.918162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.118162 (E_RNA) where: Base-Base interactions energy: -546.113 where: short stacking energy: -230.195 Base-Backbone interact. energy: -0.787 local terms energy: -245.217566 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -54.205 flat angles C4'-P-C4' energy: -52.557 flat angles P-C4'-P energy: -34.315 tors. eta vs tors. theta energy: -63.987 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -965.996927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.996927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.396927 (E_RNA) where: Base-Base interactions energy: -555.288 where: short stacking energy: -232.214 Base-Backbone interact. energy: 3.445 local terms energy: -239.553512 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -51.935 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -70.227 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -867.439001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.439001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.239001 (E_RNA) where: Base-Base interactions energy: -492.618 where: short stacking energy: -181.888 Base-Backbone interact. energy: -0.606 local terms energy: -205.015409 where: bonds (distance) C4'-P energy: -39.152 bonds (distance) P-C4' energy: -46.000 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -853.131065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.131065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.331065 (E_RNA) where: Base-Base interactions energy: -484.683 where: short stacking energy: -178.808 Base-Backbone interact. energy: 8.854 local terms energy: -204.502202 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -50.401 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -42.041 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1127.207265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.207265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.007265 (E_RNA) where: Base-Base interactions energy: -664.292 where: short stacking energy: -284.476 Base-Backbone interact. energy: -0.766 local terms energy: -283.949529 where: bonds (distance) C4'-P energy: -48.122 bonds (distance) P-C4' energy: -57.111 flat angles C4'-P-C4' energy: -59.215 flat angles P-C4'-P energy: -41.180 tors. eta vs tors. theta energy: -78.322 Dist. restrs. and SS energy: -178.200 (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: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1108.741896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.741896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.341896 (E_RNA) where: Base-Base interactions energy: -649.653 where: short stacking energy: -263.232 Base-Backbone interact. energy: -0.422 local terms energy: -282.267042 where: bonds (distance) C4'-P energy: -56.649 bonds (distance) P-C4' energy: -52.518 flat angles C4'-P-C4' energy: -62.727 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -74.100 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1081.962174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.962174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.562174 (E_RNA) where: Base-Base interactions energy: -624.433 where: short stacking energy: -256.262 Base-Backbone interact. energy: 2.505 local terms energy: -283.634307 where: bonds (distance) C4'-P energy: -43.957 bonds (distance) P-C4' energy: -53.418 flat angles C4'-P-C4' energy: -63.213 flat angles P-C4'-P energy: -44.152 tors. eta vs tors. theta energy: -78.894 Dist. restrs. and SS energy: -176.400 (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: 266 Temperature: 1.050000 Total energy: -1067.054463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.054463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.254463 (E_RNA) where: Base-Base interactions energy: -624.949 where: short stacking energy: -254.962 Base-Backbone interact. energy: -0.446 local terms energy: -268.859164 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -55.457 flat angles C4'-P-C4' energy: -56.609 flat angles P-C4'-P energy: -43.426 tors. eta vs tors. theta energy: -68.663 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1098.108414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.108414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.508414 (E_RNA) where: Base-Base interactions energy: -659.659 where: short stacking energy: -262.349 Base-Backbone interact. energy: -0.743 local terms energy: -263.105875 where: bonds (distance) C4'-P energy: -45.779 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -54.247 flat angles P-C4'-P energy: -42.635 tors. eta vs tors. theta energy: -80.063 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1034.680876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.680876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.480876 (E_RNA) where: Base-Base interactions energy: -603.678 where: short stacking energy: -239.380 Base-Backbone interact. energy: -0.868 local terms energy: -251.934469 where: bonds (distance) C4'-P energy: -55.486 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -51.072 flat angles P-C4'-P energy: -38.907 tors. eta vs tors. theta energy: -67.478 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -971.145339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.145339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.945339 (E_RNA) where: Base-Base interactions energy: -546.570 where: short stacking energy: -212.440 Base-Backbone interact. energy: -1.734 local terms energy: -244.640948 where: bonds (distance) C4'-P energy: -49.719 bonds (distance) P-C4' energy: -57.584 flat angles C4'-P-C4' energy: -51.775 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -52.956 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -962.941942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.941942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.741942 (E_RNA) where: Base-Base interactions energy: -555.033 where: short stacking energy: -223.993 Base-Backbone interact. energy: 0.429 local terms energy: -230.137870 where: bonds (distance) C4'-P energy: -40.891 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -55.740 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -66.402 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -857.406739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.406739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.806739 (E_RNA) where: Base-Base interactions energy: -489.138 where: short stacking energy: -188.113 Base-Backbone interact. energy: -0.414 local terms energy: -202.255687 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -47.613 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -45.866 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -890.492801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.492801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.692801 (E_RNA) where: Base-Base interactions energy: -504.621 where: short stacking energy: -189.742 Base-Backbone interact. energy: 1.058 local terms energy: -214.129960 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -49.275 flat angles P-C4'-P energy: -36.291 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1133.684502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.684502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.684502 (E_RNA) where: Base-Base interactions energy: -656.164 where: short stacking energy: -282.314 Base-Backbone interact. energy: -0.140 local terms energy: -297.380591 where: bonds (distance) C4'-P energy: -52.377 bonds (distance) P-C4' energy: -56.182 flat angles C4'-P-C4' energy: -66.212 flat angles P-C4'-P energy: -45.265 tors. eta vs tors. theta energy: -77.345 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1125.149335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.149335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.949335 (E_RNA) where: Base-Base interactions energy: -665.353 where: short stacking energy: -257.373 Base-Backbone interact. energy: -1.045 local terms energy: -280.551721 where: bonds (distance) C4'-P energy: -48.800 bonds (distance) P-C4' energy: -61.119 flat angles C4'-P-C4' energy: -57.830 flat angles P-C4'-P energy: -38.632 tors. eta vs tors. theta energy: -74.170 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1087.149843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.149843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.949843 (E_RNA) where: Base-Base interactions energy: -646.154 where: short stacking energy: -250.103 Base-Backbone interact. energy: 0.208 local terms energy: -263.004469 where: bonds (distance) C4'-P energy: -51.444 bonds (distance) P-C4' energy: -52.289 flat angles C4'-P-C4' energy: -57.910 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -71.728 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1094.786420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.786420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.786420 (E_RNA) where: Base-Base interactions energy: -628.764 where: short stacking energy: -255.462 Base-Backbone interact. energy: -0.453 local terms energy: -285.569705 where: bonds (distance) C4'-P energy: -62.542 bonds (distance) P-C4' energy: -56.467 flat angles C4'-P-C4' energy: -57.639 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -75.211 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1046.295776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.295776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.095776 (E_RNA) where: Base-Base interactions energy: -605.069 where: short stacking energy: -241.827 Base-Backbone interact. energy: -1.221 local terms energy: -261.806071 where: bonds (distance) C4'-P energy: -49.974 bonds (distance) P-C4' energy: -55.118 flat angles C4'-P-C4' energy: -50.429 flat angles P-C4'-P energy: -35.842 tors. eta vs tors. theta energy: -70.442 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1013.181224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.181224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.581224 (E_RNA) where: Base-Base interactions energy: -594.155 where: short stacking energy: -232.730 Base-Backbone interact. energy: -1.278 local terms energy: -243.147975 where: bonds (distance) C4'-P energy: -46.940 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -52.297 flat angles P-C4'-P energy: -41.658 tors. eta vs tors. theta energy: -56.242 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -970.210152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.210152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.810152 (E_RNA) where: Base-Base interactions energy: -561.201 where: short stacking energy: -213.771 Base-Backbone interact. energy: -0.960 local terms energy: -231.649230 where: bonds (distance) C4'-P energy: -48.442 bonds (distance) P-C4' energy: -51.094 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -53.415 Dist. restrs. and SS energy: -176.400 (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: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -982.937095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.937095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.737095 (E_RNA) where: Base-Base interactions energy: -560.658 where: short stacking energy: -230.759 Base-Backbone interact. energy: -0.967 local terms energy: -243.112774 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -52.149 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -64.974 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -866.958100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.958100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.358100 (E_RNA) where: Base-Base interactions energy: -522.473 where: short stacking energy: -185.913 Base-Backbone interact. energy: 3.246 local terms energy: -182.131222 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -44.663 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -904.219071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.219071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.019071 (E_RNA) where: Base-Base interactions energy: -517.112 where: short stacking energy: -199.502 Base-Backbone interact. energy: -1.801 local terms energy: -216.106162 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -49.769 flat angles C4'-P-C4' energy: -44.855 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1119.917769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.917769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.917769 (E_RNA) where: Base-Base interactions energy: -638.792 where: short stacking energy: -262.089 Base-Backbone interact. energy: -0.459 local terms energy: -300.666193 where: bonds (distance) C4'-P energy: -61.018 bonds (distance) P-C4' energy: -54.794 flat angles C4'-P-C4' energy: -65.284 flat angles P-C4'-P energy: -41.440 tors. eta vs tors. theta energy: -78.130 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1098.554453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.554453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.554453 (E_RNA) where: Base-Base interactions energy: -646.123 where: short stacking energy: -256.764 Base-Backbone interact. energy: 2.402 local terms energy: -274.833351 where: bonds (distance) C4'-P energy: -52.515 bonds (distance) P-C4' energy: -50.103 flat angles C4'-P-C4' energy: -61.093 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -77.848 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1078.643057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.643057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.243057 (E_RNA) where: Base-Base interactions energy: -627.685 where: short stacking energy: -261.153 Base-Backbone interact. energy: -0.198 local terms energy: -274.359974 where: bonds (distance) C4'-P energy: -49.497 bonds (distance) P-C4' energy: -54.629 flat angles C4'-P-C4' energy: -59.427 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -79.661 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1079.288081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.288081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.688081 (E_RNA) where: Base-Base interactions energy: -624.945 where: short stacking energy: -253.473 Base-Backbone interact. energy: 0.395 local terms energy: -280.137903 where: bonds (distance) C4'-P energy: -54.226 bonds (distance) P-C4' energy: -56.495 flat angles C4'-P-C4' energy: -60.660 flat angles P-C4'-P energy: -34.552 tors. eta vs tors. theta energy: -74.205 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1063.977428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.977428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.577428 (E_RNA) where: Base-Base interactions energy: -618.608 where: short stacking energy: -253.828 Base-Backbone interact. energy: -1.206 local terms energy: -267.763787 where: bonds (distance) C4'-P energy: -48.016 bonds (distance) P-C4' energy: -49.526 flat angles C4'-P-C4' energy: -62.296 flat angles P-C4'-P energy: -38.314 tors. eta vs tors. theta energy: -69.612 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1000.053194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.053194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.853194 (E_RNA) where: Base-Base interactions energy: -581.828 where: short stacking energy: -242.864 Base-Backbone interact. energy: -0.545 local terms energy: -239.480162 where: bonds (distance) C4'-P energy: -50.254 bonds (distance) P-C4' energy: -38.347 flat angles C4'-P-C4' energy: -55.194 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -63.706 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -983.255750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.255750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.855750 (E_RNA) where: Base-Base interactions energy: -553.856 where: short stacking energy: -227.693 Base-Backbone interact. energy: -0.490 local terms energy: -252.509385 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -47.781 flat angles C4'-P-C4' energy: -57.907 flat angles P-C4'-P energy: -35.318 tors. eta vs tors. theta energy: -67.169 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -955.233594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.233594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.633594 (E_RNA) where: Base-Base interactions energy: -562.364 where: short stacking energy: -215.500 Base-Backbone interact. energy: 5.215 local terms energy: -223.484461 where: bonds (distance) C4'-P energy: -33.649 bonds (distance) P-C4' energy: -43.819 flat angles C4'-P-C4' energy: -54.365 flat angles P-C4'-P energy: -34.559 tors. eta vs tors. theta energy: -57.093 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -897.244160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.244160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.844160 (E_RNA) where: Base-Base interactions energy: -495.901 where: short stacking energy: -185.674 Base-Backbone interact. energy: 0.660 local terms energy: -225.603505 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -48.593 flat angles C4'-P-C4' energy: -43.692 flat angles P-C4'-P energy: -36.352 tors. eta vs tors. theta energy: -57.616 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -835.793913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.793913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.793913 (E_RNA) where: Base-Base interactions energy: -485.406 where: short stacking energy: -179.632 Base-Backbone interact. energy: 1.141 local terms energy: -189.529186 where: bonds (distance) C4'-P energy: -37.933 bonds (distance) P-C4' energy: -49.936 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -34.070 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1117.404354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.404354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.404354 (E_RNA) where: Base-Base interactions energy: -659.365 where: short stacking energy: -272.735 Base-Backbone interact. energy: -1.054 local terms energy: -276.986088 where: bonds (distance) C4'-P energy: -49.547 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -63.736 flat angles P-C4'-P energy: -39.025 tors. eta vs tors. theta energy: -75.817 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1117.814328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.814328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.614328 (E_RNA) where: Base-Base interactions energy: -654.839 where: short stacking energy: -257.462 Base-Backbone interact. energy: -0.181 local terms energy: -284.594733 where: bonds (distance) C4'-P energy: -52.796 bonds (distance) P-C4' energy: -54.614 flat angles C4'-P-C4' energy: -62.537 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -77.011 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1088.681179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.681179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.281179 (E_RNA) where: Base-Base interactions energy: -640.530 where: short stacking energy: -257.462 Base-Backbone interact. energy: -0.493 local terms energy: -271.258129 where: bonds (distance) C4'-P energy: -47.809 bonds (distance) P-C4' energy: -50.946 flat angles C4'-P-C4' energy: -63.347 flat angles P-C4'-P energy: -36.908 tors. eta vs tors. theta energy: -72.249 Dist. restrs. and SS energy: -176.400 (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: 269 Temperature: 1.050000 Total energy: -1075.109305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.109305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.509305 (E_RNA) where: Base-Base interactions energy: -625.776 where: short stacking energy: -238.741 Base-Backbone interact. energy: -2.022 local terms energy: -272.711789 where: bonds (distance) C4'-P energy: -52.455 bonds (distance) P-C4' energy: -54.246 flat angles C4'-P-C4' energy: -63.193 flat angles P-C4'-P energy: -36.147 tors. eta vs tors. theta energy: -66.670 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1045.737791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.737791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.537791 (E_RNA) where: Base-Base interactions energy: -610.080 where: short stacking energy: -239.957 Base-Backbone interact. energy: -0.128 local terms energy: -257.329012 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -56.724 flat angles P-C4'-P energy: -45.851 tors. eta vs tors. theta energy: -74.856 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1005.143339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.143339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.143339 (E_RNA) where: Base-Base interactions energy: -577.027 where: short stacking energy: -238.730 Base-Backbone interact. energy: -0.727 local terms energy: -247.388977 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -44.631 flat angles C4'-P-C4' energy: -59.978 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -68.111 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -960.318933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.318933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.118933 (E_RNA) where: Base-Base interactions energy: -550.434 where: short stacking energy: -208.908 Base-Backbone interact. energy: -1.327 local terms energy: -239.357660 where: bonds (distance) C4'-P energy: -50.735 bonds (distance) P-C4' energy: -47.894 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -36.056 tors. eta vs tors. theta energy: -60.378 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -930.215846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.215846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.015846 (E_RNA) where: Base-Base interactions energy: -538.812 where: short stacking energy: -218.548 Base-Backbone interact. energy: 7.009 local terms energy: -220.212877 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -54.364 flat angles P-C4'-P energy: -35.340 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -888.534505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.534505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.134505 (E_RNA) where: Base-Base interactions energy: -496.786 where: short stacking energy: -183.046 Base-Backbone interact. energy: -0.387 local terms energy: -214.960819 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -53.898 flat angles C4'-P-C4' energy: -45.426 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -857.340375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.340375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.540375 (E_RNA) where: Base-Base interactions energy: -498.860 where: short stacking energy: -175.680 Base-Backbone interact. energy: -1.797 local terms energy: -183.883484 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -35.753 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1127.392736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.392736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.392736 (E_RNA) where: Base-Base interactions energy: -653.162 where: short stacking energy: -260.847 Base-Backbone interact. energy: -0.238 local terms energy: -293.992755 where: bonds (distance) C4'-P energy: -56.980 bonds (distance) P-C4' energy: -55.723 flat angles C4'-P-C4' energy: -64.382 flat angles P-C4'-P energy: -44.325 tors. eta vs tors. theta energy: -72.583 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1108.309491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.309491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.309491 (E_RNA) where: Base-Base interactions energy: -638.772 where: short stacking energy: -258.923 Base-Backbone interact. energy: -0.607 local terms energy: -288.930365 where: bonds (distance) C4'-P energy: -58.366 bonds (distance) P-C4' energy: -56.974 flat angles C4'-P-C4' energy: -55.812 flat angles P-C4'-P energy: -42.550 tors. eta vs tors. theta energy: -75.229 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1089.750574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.750574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.550574 (E_RNA) where: Base-Base interactions energy: -617.017 where: short stacking energy: -246.973 Base-Backbone interact. energy: -0.099 local terms energy: -294.435151 where: bonds (distance) C4'-P energy: -58.140 bonds (distance) P-C4' energy: -53.585 flat angles C4'-P-C4' energy: -61.853 flat angles P-C4'-P energy: -44.750 tors. eta vs tors. theta energy: -76.107 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1082.253860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.253860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.653860 (E_RNA) where: Base-Base interactions energy: -647.590 where: short stacking energy: -258.379 Base-Backbone interact. energy: -1.265 local terms energy: -258.798409 where: bonds (distance) C4'-P energy: -47.514 bonds (distance) P-C4' energy: -47.035 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -81.161 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1043.110902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.110902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.110902 (E_RNA) where: Base-Base interactions energy: -589.876 where: short stacking energy: -241.089 Base-Backbone interact. energy: -0.688 local terms energy: -272.546765 where: bonds (distance) C4'-P energy: -54.074 bonds (distance) P-C4' energy: -56.352 flat angles C4'-P-C4' energy: -56.797 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -71.535 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1010.312858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.312858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.312858 (E_RNA) where: Base-Base interactions energy: -569.235 where: short stacking energy: -232.516 Base-Backbone interact. energy: -0.115 local terms energy: -260.963327 where: bonds (distance) C4'-P energy: -44.039 bonds (distance) P-C4' energy: -53.703 flat angles C4'-P-C4' energy: -58.705 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -66.515 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -954.336267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.336267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.136267 (E_RNA) where: Base-Base interactions energy: -547.233 where: short stacking energy: -221.891 Base-Backbone interact. energy: 8.590 local terms energy: -237.492891 where: bonds (distance) C4'-P energy: -32.616 bonds (distance) P-C4' energy: -48.382 flat angles C4'-P-C4' energy: -60.205 flat angles P-C4'-P energy: -39.227 tors. eta vs tors. theta energy: -57.064 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -941.153284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.153284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.953284 (E_RNA) where: Base-Base interactions energy: -548.948 where: short stacking energy: -219.785 Base-Backbone interact. energy: -0.549 local terms energy: -222.455499 where: bonds (distance) C4'-P energy: -50.967 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -48.082 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -54.792 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -889.913758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.913758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.513758 (E_RNA) where: Base-Base interactions energy: -496.302 where: short stacking energy: -174.566 Base-Backbone interact. energy: 0.588 local terms energy: -217.799587 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -54.274 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -869.703378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.703378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.903378 (E_RNA) where: Base-Base interactions energy: -488.081 where: short stacking energy: -192.975 Base-Backbone interact. energy: -0.844 local terms energy: -207.978409 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -52.359 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -44.187 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1118.312695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.312695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.312695 (E_RNA) where: Base-Base interactions energy: -641.044 where: short stacking energy: -256.608 Base-Backbone interact. energy: -0.801 local terms energy: -296.467409 where: bonds (distance) C4'-P energy: -59.300 bonds (distance) P-C4' energy: -55.528 flat angles C4'-P-C4' energy: -65.256 flat angles P-C4'-P energy: -42.876 tors. eta vs tors. theta energy: -73.507 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1092.934219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.934219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.734219 (E_RNA) where: Base-Base interactions energy: -639.653 where: short stacking energy: -253.951 Base-Backbone interact. energy: 0.531 local terms energy: -275.611713 where: bonds (distance) C4'-P energy: -50.094 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -60.902 flat angles P-C4'-P energy: -39.691 tors. eta vs tors. theta energy: -79.120 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1102.044673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.044673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.044673 (E_RNA) where: Base-Base interactions energy: -648.884 where: short stacking energy: -270.013 Base-Backbone interact. energy: -1.594 local terms energy: -271.566363 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -53.146 flat angles C4'-P-C4' energy: -58.262 flat angles P-C4'-P energy: -40.496 tors. eta vs tors. theta energy: -72.446 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1054.811849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.811849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.611849 (E_RNA) where: Base-Base interactions energy: -621.976 where: short stacking energy: -238.800 Base-Backbone interact. energy: -0.689 local terms energy: -253.946918 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -54.782 flat angles P-C4'-P energy: -39.310 tors. eta vs tors. theta energy: -61.821 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1027.941855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.941855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.741855 (E_RNA) where: Base-Base interactions energy: -584.317 where: short stacking energy: -237.360 Base-Backbone interact. energy: 0.853 local terms energy: -266.277429 where: bonds (distance) C4'-P energy: -49.428 bonds (distance) P-C4' energy: -51.943 flat angles C4'-P-C4' energy: -59.014 flat angles P-C4'-P energy: -37.604 tors. eta vs tors. theta energy: -68.289 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -999.057679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.057679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.657679 (E_RNA) where: Base-Base interactions energy: -561.142 where: short stacking energy: -220.506 Base-Backbone interact. energy: 1.227 local terms energy: -262.741965 where: bonds (distance) C4'-P energy: -52.923 bonds (distance) P-C4' energy: -51.379 flat angles C4'-P-C4' energy: -60.628 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -68.578 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -961.644687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.644687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.644687 (E_RNA) where: Base-Base interactions energy: -546.767 where: short stacking energy: -211.207 Base-Backbone interact. energy: -2.694 local terms energy: -241.183349 where: bonds (distance) C4'-P energy: -52.034 bonds (distance) P-C4' energy: -44.898 flat angles C4'-P-C4' energy: -54.320 flat angles P-C4'-P energy: -37.136 tors. eta vs tors. theta energy: -52.795 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -945.165836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.165836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.765836 (E_RNA) where: Base-Base interactions energy: -542.189 where: short stacking energy: -220.727 Base-Backbone interact. energy: -0.655 local terms energy: -234.921527 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -51.711 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -63.761 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -888.385180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.385180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.985180 (E_RNA) where: Base-Base interactions energy: -505.161 where: short stacking energy: -181.883 Base-Backbone interact. energy: -1.357 local terms energy: -205.467388 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -52.990 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -861.591078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.591078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.991078 (E_RNA) where: Base-Base interactions energy: -502.027 where: short stacking energy: -176.401 Base-Backbone interact. energy: -1.144 local terms energy: -192.820006 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -52.217 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -46.125 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1136.970272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.970272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.970272 (E_RNA) where: Base-Base interactions energy: -666.916 where: short stacking energy: -281.877 Base-Backbone interact. energy: 5.119 local terms energy: -295.172650 where: bonds (distance) C4'-P energy: -55.441 bonds (distance) P-C4' energy: -61.959 flat angles C4'-P-C4' energy: -60.900 flat angles P-C4'-P energy: -37.395 tors. eta vs tors. theta energy: -79.477 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1077.811032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.811032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.811032 (E_RNA) where: Base-Base interactions energy: -619.934 where: short stacking energy: -254.378 Base-Backbone interact. energy: -3.373 local terms energy: -274.503449 where: bonds (distance) C4'-P energy: -53.343 bonds (distance) P-C4' energy: -59.034 flat angles C4'-P-C4' energy: -51.534 flat angles P-C4'-P energy: -39.652 tors. eta vs tors. theta energy: -70.939 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1076.217690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.217690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.817690 (E_RNA) where: Base-Base interactions energy: -629.026 where: short stacking energy: -256.396 Base-Backbone interact. energy: 0.115 local terms energy: -270.907424 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -51.797 flat angles C4'-P-C4' energy: -58.124 flat angles P-C4'-P energy: -39.434 tors. eta vs tors. theta energy: -77.691 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1091.703522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.703522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.303522 (E_RNA) where: Base-Base interactions energy: -628.185 where: short stacking energy: -256.746 Base-Backbone interact. energy: -0.951 local terms energy: -286.167914 where: bonds (distance) C4'-P energy: -48.433 bonds (distance) P-C4' energy: -56.596 flat angles C4'-P-C4' energy: -62.920 flat angles P-C4'-P energy: -45.032 tors. eta vs tors. theta energy: -73.188 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1053.702204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.702204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.102204 (E_RNA) where: Base-Base interactions energy: -595.630 where: short stacking energy: -246.348 Base-Backbone interact. energy: 0.045 local terms energy: -283.517246 where: bonds (distance) C4'-P energy: -55.643 bonds (distance) P-C4' energy: -52.805 flat angles C4'-P-C4' energy: -63.972 flat angles P-C4'-P energy: -39.265 tors. eta vs tors. theta energy: -71.832 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -983.892755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.892755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.492755 (E_RNA) where: Base-Base interactions energy: -566.315 where: short stacking energy: -225.234 Base-Backbone interact. energy: 3.630 local terms energy: -244.807852 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -54.517 flat angles P-C4'-P energy: -38.348 tors. eta vs tors. theta energy: -58.968 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -994.694863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.694863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.094863 (E_RNA) where: Base-Base interactions energy: -574.992 where: short stacking energy: -216.826 Base-Backbone interact. energy: -0.302 local terms energy: -244.800907 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -54.385 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -61.230 Dist. restrs. and SS energy: -174.600 (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: 272 Temperature: 1.250000 Total energy: -940.359668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.359668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.559668 (E_RNA) where: Base-Base interactions energy: -528.391 where: short stacking energy: -209.473 Base-Backbone interact. energy: -1.439 local terms energy: -237.730134 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -56.326 flat angles C4'-P-C4' energy: -54.169 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -914.762377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.762377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.162377 (E_RNA) where: Base-Base interactions energy: -532.432 where: short stacking energy: -205.205 Base-Backbone interact. energy: -2.331 local terms energy: -205.399728 where: bonds (distance) C4'-P energy: -38.220 bonds (distance) P-C4' energy: -57.941 flat angles C4'-P-C4' energy: -41.345 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -898.200027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.200027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.400027 (E_RNA) where: Base-Base interactions energy: -511.884 where: short stacking energy: -203.445 Base-Backbone interact. energy: -0.559 local terms energy: -221.957448 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -60.675 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -52.514 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1130.046035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.046035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.846035 (E_RNA) where: Base-Base interactions energy: -668.262 where: short stacking energy: -278.352 Base-Backbone interact. energy: -1.424 local terms energy: -282.159239 where: bonds (distance) C4'-P energy: -49.545 bonds (distance) P-C4' energy: -55.178 flat angles C4'-P-C4' energy: -61.209 flat angles P-C4'-P energy: -44.447 tors. eta vs tors. theta energy: -71.781 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1098.780495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.780495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.780495 (E_RNA) where: Base-Base interactions energy: -627.811 where: short stacking energy: -263.832 Base-Backbone interact. energy: -0.463 local terms energy: -290.506952 where: bonds (distance) C4'-P energy: -56.971 bonds (distance) P-C4' energy: -56.246 flat angles C4'-P-C4' energy: -57.548 flat angles P-C4'-P energy: -41.244 tors. eta vs tors. theta energy: -78.499 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1109.952915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.952915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.752915 (E_RNA) where: Base-Base interactions energy: -657.283 where: short stacking energy: -265.414 Base-Backbone interact. energy: -0.414 local terms energy: -274.055388 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -54.168 flat angles C4'-P-C4' energy: -54.147 flat angles P-C4'-P energy: -41.944 tors. eta vs tors. theta energy: -80.673 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1093.485195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.485195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.085195 (E_RNA) where: Base-Base interactions energy: -636.508 where: short stacking energy: -263.838 Base-Backbone interact. energy: -0.378 local terms energy: -280.199843 where: bonds (distance) C4'-P energy: -52.021 bonds (distance) P-C4' energy: -56.336 flat angles C4'-P-C4' energy: -53.960 flat angles P-C4'-P energy: -41.327 tors. eta vs tors. theta energy: -76.556 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1042.427636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.427636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.227636 (E_RNA) where: Base-Base interactions energy: -611.645 where: short stacking energy: -255.243 Base-Backbone interact. energy: 0.075 local terms energy: -252.658088 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -54.330 flat angles C4'-P-C4' energy: -57.092 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -68.364 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -998.346968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.346968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.146968 (E_RNA) where: Base-Base interactions energy: -584.894 where: short stacking energy: -223.085 Base-Backbone interact. energy: 1.047 local terms energy: -236.299989 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -50.357 flat angles C4'-P-C4' energy: -53.922 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -53.819 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -986.540953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.540953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.340953 (E_RNA) where: Base-Base interactions energy: -577.545 where: short stacking energy: -225.910 Base-Backbone interact. energy: -0.543 local terms energy: -230.252499 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -50.048 flat angles C4'-P-C4' energy: -52.020 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -62.687 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -937.952455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.952455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.352455 (E_RNA) where: Base-Base interactions energy: -528.020 where: short stacking energy: -201.347 Base-Backbone interact. energy: -0.449 local terms energy: -234.882988 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -50.645 flat angles C4'-P-C4' energy: -59.589 flat angles P-C4'-P energy: -42.322 tors. eta vs tors. theta energy: -43.738 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -919.650668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.650668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.050668 (E_RNA) where: Base-Base interactions energy: -505.830 where: short stacking energy: -209.346 Base-Backbone interact. energy: -0.513 local terms energy: -238.706836 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -50.198 flat angles P-C4'-P energy: -35.390 tors. eta vs tors. theta energy: -62.947 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -864.901812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.901812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.101812 (E_RNA) where: Base-Base interactions energy: -496.639 where: short stacking energy: -179.078 Base-Backbone interact. energy: -0.947 local terms energy: -194.516458 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -40.644 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1130.948517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.948517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.548517 (E_RNA) where: Base-Base interactions energy: -666.380 where: short stacking energy: -277.395 Base-Backbone interact. energy: -0.495 local terms energy: -287.673248 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -54.663 flat angles C4'-P-C4' energy: -61.935 flat angles P-C4'-P energy: -45.803 tors. eta vs tors. theta energy: -78.319 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1094.652153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.652153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.252153 (E_RNA) where: Base-Base interactions energy: -618.235 where: short stacking energy: -257.648 Base-Backbone interact. energy: -0.780 local terms energy: -299.237338 where: bonds (distance) C4'-P energy: -51.917 bonds (distance) P-C4' energy: -63.337 flat angles C4'-P-C4' energy: -65.419 flat angles P-C4'-P energy: -44.457 tors. eta vs tors. theta energy: -74.107 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1114.074558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.074558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.874558 (E_RNA) where: Base-Base interactions energy: -637.691 where: short stacking energy: -266.579 Base-Backbone interact. energy: -1.248 local terms energy: -296.936208 where: bonds (distance) C4'-P energy: -55.948 bonds (distance) P-C4' energy: -57.392 flat angles C4'-P-C4' energy: -60.578 flat angles P-C4'-P energy: -43.369 tors. eta vs tors. theta energy: -79.650 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1091.171837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.171837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.971837 (E_RNA) where: Base-Base interactions energy: -643.670 where: short stacking energy: -259.104 Base-Backbone interact. energy: -0.899 local terms energy: -268.402178 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -53.290 flat angles C4'-P-C4' energy: -52.972 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -77.889 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1040.291153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.291153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.891153 (E_RNA) where: Base-Base interactions energy: -616.181 where: short stacking energy: -245.960 Base-Backbone interact. energy: -1.655 local terms energy: -246.055095 where: bonds (distance) C4'-P energy: -37.684 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -61.119 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -71.509 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -994.355751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.355751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.355751 (E_RNA) where: Base-Base interactions energy: -560.272 where: short stacking energy: -225.965 Base-Backbone interact. energy: 1.948 local terms energy: -256.031881 where: bonds (distance) C4'-P energy: -47.734 bonds (distance) P-C4' energy: -46.734 flat angles C4'-P-C4' energy: -59.374 flat angles P-C4'-P energy: -35.227 tors. eta vs tors. theta energy: -66.963 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -987.667424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.667424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.067424 (E_RNA) where: Base-Base interactions energy: -560.702 where: short stacking energy: -227.789 Base-Backbone interact. energy: -0.759 local terms energy: -251.606348 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -37.674 tors. eta vs tors. theta energy: -66.989 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -936.191269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.191269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.391269 (E_RNA) where: Base-Base interactions energy: -547.044 where: short stacking energy: -207.492 Base-Backbone interact. energy: -2.226 local terms energy: -214.121300 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -48.749 flat angles C4'-P-C4' energy: -46.976 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -926.507465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.507465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.107465 (E_RNA) where: Base-Base interactions energy: -521.076 where: short stacking energy: -198.560 Base-Backbone interact. energy: 0.054 local terms energy: -229.085414 where: bonds (distance) C4'-P energy: -51.442 bonds (distance) P-C4' energy: -53.649 flat angles C4'-P-C4' energy: -45.182 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -877.944248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.944248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.944248 (E_RNA) where: Base-Base interactions energy: -521.957 where: short stacking energy: -194.539 Base-Backbone interact. energy: 0.770 local terms energy: -185.757537 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1134.205619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.205619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.005619 (E_RNA) where: Base-Base interactions energy: -657.908 where: short stacking energy: -270.432 Base-Backbone interact. energy: -1.476 local terms energy: -296.621980 where: bonds (distance) C4'-P energy: -53.135 bonds (distance) P-C4' energy: -53.210 flat angles C4'-P-C4' energy: -60.986 flat angles P-C4'-P energy: -48.882 tors. eta vs tors. theta energy: -80.408 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1099.304046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.304046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.304046 (E_RNA) where: Base-Base interactions energy: -631.004 where: short stacking energy: -261.892 Base-Backbone interact. energy: -0.530 local terms energy: -287.769982 where: bonds (distance) C4'-P energy: -53.636 bonds (distance) P-C4' energy: -53.050 flat angles C4'-P-C4' energy: -59.968 flat angles P-C4'-P energy: -43.952 tors. eta vs tors. theta energy: -77.165 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1073.435856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.435856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.235856 (E_RNA) where: Base-Base interactions energy: -605.009 where: short stacking energy: -243.363 Base-Backbone interact. energy: -0.782 local terms energy: -289.445103 where: bonds (distance) C4'-P energy: -49.893 bonds (distance) P-C4' energy: -57.216 flat angles C4'-P-C4' energy: -63.339 flat angles P-C4'-P energy: -40.905 tors. eta vs tors. theta energy: -78.092 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1076.713998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.713998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.713998 (E_RNA) where: Base-Base interactions energy: -626.137 where: short stacking energy: -259.631 Base-Backbone interact. energy: 1.704 local terms energy: -272.281270 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -56.004 flat angles C4'-P-C4' energy: -58.346 flat angles P-C4'-P energy: -37.357 tors. eta vs tors. theta energy: -69.135 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1016.846137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.846137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.446137 (E_RNA) where: Base-Base interactions energy: -582.211 where: short stacking energy: -238.545 Base-Backbone interact. energy: -0.434 local terms energy: -257.801166 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -49.211 flat angles C4'-P-C4' energy: -57.322 flat angles P-C4'-P energy: -33.611 tors. eta vs tors. theta energy: -72.306 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -991.981380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.981380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.981380 (E_RNA) where: Base-Base interactions energy: -542.346 where: short stacking energy: -229.908 Base-Backbone interact. energy: -0.968 local terms energy: -268.667420 where: bonds (distance) C4'-P energy: -55.966 bonds (distance) P-C4' energy: -52.230 flat angles C4'-P-C4' energy: -52.053 flat angles P-C4'-P energy: -40.501 tors. eta vs tors. theta energy: -67.917 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -979.981187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.981187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.781187 (E_RNA) where: Base-Base interactions energy: -556.312 where: short stacking energy: -222.874 Base-Backbone interact. energy: -1.724 local terms energy: -243.745381 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -56.957 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -63.073 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -934.586257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.586257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.786257 (E_RNA) where: Base-Base interactions energy: -536.596 where: short stacking energy: -213.490 Base-Backbone interact. energy: 0.342 local terms energy: -225.532723 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -54.194 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -55.052 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -935.610419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.610419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.010419 (E_RNA) where: Base-Base interactions energy: -530.312 where: short stacking energy: -198.975 Base-Backbone interact. energy: 0.298 local terms energy: -230.996963 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -50.425 flat angles C4'-P-C4' energy: -58.715 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -863.441609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.441609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.441609 (E_RNA) where: Base-Base interactions energy: -470.477 where: short stacking energy: -161.112 Base-Backbone interact. energy: -2.228 local terms energy: -219.737225 where: bonds (distance) C4'-P energy: -47.379 bonds (distance) P-C4' energy: -53.695 flat angles C4'-P-C4' energy: -52.541 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1146.611984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.611984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.611984 (E_RNA) where: Base-Base interactions energy: -684.088 where: short stacking energy: -265.135 Base-Backbone interact. energy: -0.488 local terms energy: -282.036480 where: bonds (distance) C4'-P energy: -51.825 bonds (distance) P-C4' energy: -51.892 flat angles C4'-P-C4' energy: -58.446 flat angles P-C4'-P energy: -43.573 tors. eta vs tors. theta energy: -76.299 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1090.288462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.288462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.888462 (E_RNA) where: Base-Base interactions energy: -633.692 where: short stacking energy: -256.588 Base-Backbone interact. energy: 0.142 local terms energy: -280.338899 where: bonds (distance) C4'-P energy: -53.535 bonds (distance) P-C4' energy: -54.394 flat angles C4'-P-C4' energy: -56.980 flat angles P-C4'-P energy: -40.524 tors. eta vs tors. theta energy: -74.906 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1097.344355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.344355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.344355 (E_RNA) where: Base-Base interactions energy: -653.143 where: short stacking energy: -259.688 Base-Backbone interact. energy: 1.337 local terms energy: -265.538715 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -59.951 flat angles P-C4'-P energy: -44.482 tors. eta vs tors. theta energy: -73.664 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1053.969886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.969886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.769886 (E_RNA) where: Base-Base interactions energy: -608.821 where: short stacking energy: -245.310 Base-Backbone interact. energy: 1.973 local terms energy: -268.921933 where: bonds (distance) C4'-P energy: -55.622 bonds (distance) P-C4' energy: -46.945 flat angles C4'-P-C4' energy: -55.499 flat angles P-C4'-P energy: -46.046 tors. eta vs tors. theta energy: -64.810 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1019.333229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.333229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.733229 (E_RNA) where: Base-Base interactions energy: -602.839 where: short stacking energy: -228.754 Base-Backbone interact. energy: -0.270 local terms energy: -241.625036 where: bonds (distance) C4'-P energy: -50.619 bonds (distance) P-C4' energy: -43.962 flat angles C4'-P-C4' energy: -58.570 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -59.739 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -991.197988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.197988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.797988 (E_RNA) where: Base-Base interactions energy: -562.916 where: short stacking energy: -230.013 Base-Backbone interact. energy: 2.115 local terms energy: -253.997573 where: bonds (distance) C4'-P energy: -43.738 bonds (distance) P-C4' energy: -58.119 flat angles C4'-P-C4' energy: -55.709 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -68.621 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -962.979519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.979519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.579519 (E_RNA) where: Base-Base interactions energy: -558.154 where: short stacking energy: -206.475 Base-Backbone interact. energy: 1.574 local terms energy: -229.999387 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -51.961 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -56.164 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -936.018209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.018209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.418209 (E_RNA) where: Base-Base interactions energy: -532.935 where: short stacking energy: -209.719 Base-Backbone interact. energy: -0.127 local terms energy: -228.356070 where: bonds (distance) C4'-P energy: -48.396 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -56.634 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -934.068320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.068320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.668320 (E_RNA) where: Base-Base interactions energy: -537.063 where: short stacking energy: -194.868 Base-Backbone interact. energy: -1.526 local terms energy: -219.079084 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -47.455 flat angles C4'-P-C4' energy: -52.620 flat angles P-C4'-P energy: -36.761 tors. eta vs tors. theta energy: -41.782 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -860.598359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.598359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.398359 (E_RNA) where: Base-Base interactions energy: -478.987 where: short stacking energy: -176.108 Base-Backbone interact. energy: 1.694 local terms energy: -214.104934 where: bonds (distance) C4'-P energy: -48.186 bonds (distance) P-C4' energy: -46.659 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -40.338 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1131.020752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.020752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.820752 (E_RNA) where: Base-Base interactions energy: -666.342 where: short stacking energy: -274.081 Base-Backbone interact. energy: -0.878 local terms energy: -285.601457 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -54.192 flat angles C4'-P-C4' energy: -61.247 flat angles P-C4'-P energy: -42.754 tors. eta vs tors. theta energy: -78.892 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1117.887655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.887655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.287655 (E_RNA) where: Base-Base interactions energy: -662.694 where: short stacking energy: -264.186 Base-Backbone interact. energy: 0.753 local terms energy: -281.345967 where: bonds (distance) C4'-P energy: -51.880 bonds (distance) P-C4' energy: -59.278 flat angles C4'-P-C4' energy: -55.657 flat angles P-C4'-P energy: -36.627 tors. eta vs tors. theta energy: -77.904 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1089.876929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.876929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.676929 (E_RNA) where: Base-Base interactions energy: -634.735 where: short stacking energy: -258.169 Base-Backbone interact. energy: -1.484 local terms energy: -275.457473 where: bonds (distance) C4'-P energy: -55.217 bonds (distance) P-C4' energy: -40.251 flat angles C4'-P-C4' energy: -61.428 flat angles P-C4'-P energy: -42.033 tors. eta vs tors. theta energy: -76.529 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1063.970020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.970020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.370020 (E_RNA) where: Base-Base interactions energy: -617.102 where: short stacking energy: -271.349 Base-Backbone interact. energy: 0.834 local terms energy: -273.102339 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -51.966 flat angles C4'-P-C4' energy: -65.314 flat angles P-C4'-P energy: -32.694 tors. eta vs tors. theta energy: -76.654 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1020.540572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.540572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.940572 (E_RNA) where: Base-Base interactions energy: -597.325 where: short stacking energy: -253.356 Base-Backbone interact. energy: -0.763 local terms energy: -247.853088 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -50.240 flat angles C4'-P-C4' energy: -60.076 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -67.040 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1011.899418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.899418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.499418 (E_RNA) where: Base-Base interactions energy: -582.411 where: short stacking energy: -234.896 Base-Backbone interact. energy: -0.092 local terms energy: -252.995666 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -58.413 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -70.419 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -973.096438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.096438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.296438 (E_RNA) where: Base-Base interactions energy: -571.522 where: short stacking energy: -219.570 Base-Backbone interact. energy: 1.824 local terms energy: -230.598880 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -57.870 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -56.637 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -941.599455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.599455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.799455 (E_RNA) where: Base-Base interactions energy: -546.385 where: short stacking energy: -208.108 Base-Backbone interact. energy: 0.340 local terms energy: -222.754681 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -53.285 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -56.736 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -938.035879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.035879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.835879 (E_RNA) where: Base-Base interactions energy: -556.660 where: short stacking energy: -213.816 Base-Backbone interact. energy: 1.108 local terms energy: -204.283583 where: bonds (distance) C4'-P energy: -39.366 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -53.255 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -876.245642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.245642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.445642 (E_RNA) where: Base-Base interactions energy: -498.123 where: short stacking energy: -187.623 Base-Backbone interact. energy: -1.880 local terms energy: -212.443152 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -44.211 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1136.738782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.738782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.138782 (E_RNA) where: Base-Base interactions energy: -661.859 where: short stacking energy: -276.908 Base-Backbone interact. energy: -0.212 local terms energy: -300.068339 where: bonds (distance) C4'-P energy: -58.531 bonds (distance) P-C4' energy: -57.520 flat angles C4'-P-C4' energy: -60.076 flat angles P-C4'-P energy: -49.373 tors. eta vs tors. theta energy: -74.569 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1128.631128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.631128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.431128 (E_RNA) where: Base-Base interactions energy: -669.090 where: short stacking energy: -274.340 Base-Backbone interact. energy: 0.158 local terms energy: -281.498929 where: bonds (distance) C4'-P energy: -48.657 bonds (distance) P-C4' energy: -50.226 flat angles C4'-P-C4' energy: -60.160 flat angles P-C4'-P energy: -43.893 tors. eta vs tors. theta energy: -78.562 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1110.937935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.937935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.937935 (E_RNA) where: Base-Base interactions energy: -650.939 where: short stacking energy: -272.641 Base-Backbone interact. energy: -0.416 local terms energy: -279.583199 where: bonds (distance) C4'-P energy: -48.596 bonds (distance) P-C4' energy: -51.030 flat angles C4'-P-C4' energy: -60.509 flat angles P-C4'-P energy: -42.022 tors. eta vs tors. theta energy: -77.425 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1081.176007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.176007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.376007 (E_RNA) where: Base-Base interactions energy: -633.968 where: short stacking energy: -262.842 Base-Backbone interact. energy: -1.607 local terms energy: -272.800545 where: bonds (distance) C4'-P energy: -58.400 bonds (distance) P-C4' energy: -45.834 flat angles C4'-P-C4' energy: -55.132 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -80.755 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1046.549878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.549878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.349878 (E_RNA) where: Base-Base interactions energy: -611.578 where: short stacking energy: -243.664 Base-Backbone interact. energy: 0.889 local terms energy: -257.661241 where: bonds (distance) C4'-P energy: -53.208 bonds (distance) P-C4' energy: -37.812 flat angles C4'-P-C4' energy: -60.189 flat angles P-C4'-P energy: -38.211 tors. eta vs tors. theta energy: -68.241 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -989.601500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.601500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.001500 (E_RNA) where: Base-Base interactions energy: -594.545 where: short stacking energy: -231.065 Base-Backbone interact. energy: 7.357 local terms energy: -227.813626 where: bonds (distance) C4'-P energy: -49.389 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -50.405 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -52.147 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -974.516272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.516272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.116272 (E_RNA) where: Base-Base interactions energy: -556.981 where: short stacking energy: -216.931 Base-Backbone interact. energy: -0.538 local terms energy: -240.597256 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -55.417 flat angles C4'-P-C4' energy: -55.643 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -61.941 Dist. restrs. and SS energy: -176.400 (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: 278 Temperature: 1.250000 Total energy: -932.212687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.212687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.612687 (E_RNA) where: Base-Base interactions energy: -524.549 where: short stacking energy: -206.781 Base-Backbone interact. energy: -0.744 local terms energy: -232.319837 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -51.796 flat angles P-C4'-P energy: -41.701 tors. eta vs tors. theta energy: -52.754 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -909.338464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.338464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.138464 (E_RNA) where: Base-Base interactions energy: -518.497 where: short stacking energy: -196.768 Base-Backbone interact. energy: 1.922 local terms energy: -214.563728 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -46.585 flat angles C4'-P-C4' energy: -42.608 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -888.019352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.019352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.819352 (E_RNA) where: Base-Base interactions energy: -523.293 where: short stacking energy: -191.073 Base-Backbone interact. energy: -1.090 local terms energy: -185.436356 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -49.370 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -62.422 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1130.461596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.461596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.461596 (E_RNA) where: Base-Base interactions energy: -647.880 where: short stacking energy: -255.633 Base-Backbone interact. energy: -1.876 local terms energy: -300.705374 where: bonds (distance) C4'-P energy: -57.670 bonds (distance) P-C4' energy: -60.932 flat angles C4'-P-C4' energy: -58.424 flat angles P-C4'-P energy: -43.336 tors. eta vs tors. theta energy: -80.342 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1130.640491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.640491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.640491 (E_RNA) where: Base-Base interactions energy: -660.607 where: short stacking energy: -275.528 Base-Backbone interact. energy: -0.445 local terms energy: -289.588091 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -64.318 flat angles P-C4'-P energy: -42.719 tors. eta vs tors. theta energy: -84.683 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1101.577229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.577229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.577229 (E_RNA) where: Base-Base interactions energy: -642.923 where: short stacking energy: -254.288 Base-Backbone interact. energy: -0.781 local terms energy: -277.873233 where: bonds (distance) C4'-P energy: -53.938 bonds (distance) P-C4' energy: -54.435 flat angles C4'-P-C4' energy: -60.083 flat angles P-C4'-P energy: -35.606 tors. eta vs tors. theta energy: -73.811 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1061.208821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.208821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.008821 (E_RNA) where: Base-Base interactions energy: -608.285 where: short stacking energy: -237.751 Base-Backbone interact. energy: -0.232 local terms energy: -274.491938 where: bonds (distance) C4'-P energy: -47.937 bonds (distance) P-C4' energy: -57.465 flat angles C4'-P-C4' energy: -65.325 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -69.893 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1065.066948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.066948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.866948 (E_RNA) where: Base-Base interactions energy: -625.152 where: short stacking energy: -242.298 Base-Backbone interact. energy: -0.895 local terms energy: -260.820477 where: bonds (distance) C4'-P energy: -44.827 bonds (distance) P-C4' energy: -49.822 flat angles C4'-P-C4' energy: -56.534 flat angles P-C4'-P energy: -38.147 tors. eta vs tors. theta energy: -71.491 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1002.436335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.436335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.836335 (E_RNA) where: Base-Base interactions energy: -583.706 where: short stacking energy: -225.696 Base-Backbone interact. energy: -1.674 local terms energy: -242.456738 where: bonds (distance) C4'-P energy: -53.632 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -52.766 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -55.115 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -974.561058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.561058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.961058 (E_RNA) where: Base-Base interactions energy: -565.795 where: short stacking energy: -205.367 Base-Backbone interact. energy: -0.304 local terms energy: -233.861469 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -52.505 flat angles C4'-P-C4' energy: -46.660 flat angles P-C4'-P energy: -34.253 tors. eta vs tors. theta energy: -57.780 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -932.864310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.864310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.864310 (E_RNA) where: Base-Base interactions energy: -532.718 where: short stacking energy: -204.371 Base-Backbone interact. energy: 1.048 local terms energy: -221.194338 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -39.937 flat angles C4'-P-C4' energy: -43.947 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -56.761 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -904.204980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.204980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.404980 (E_RNA) where: Base-Base interactions energy: -514.268 where: short stacking energy: -190.949 Base-Backbone interact. energy: 0.131 local terms energy: -217.267514 where: bonds (distance) C4'-P energy: -46.879 bonds (distance) P-C4' energy: -36.392 flat angles C4'-P-C4' energy: -45.646 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -53.579 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -874.089351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.089351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.889351 (E_RNA) where: Base-Base interactions energy: -521.091 where: short stacking energy: -205.394 Base-Backbone interact. energy: -0.358 local terms energy: -183.440678 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -46.926 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -52.763 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1155.547965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.547965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.547965 (E_RNA) where: Base-Base interactions energy: -676.137 where: short stacking energy: -284.811 Base-Backbone interact. energy: -0.166 local terms energy: -299.245297 where: bonds (distance) C4'-P energy: -51.876 bonds (distance) P-C4' energy: -55.817 flat angles C4'-P-C4' energy: -64.217 flat angles P-C4'-P energy: -44.064 tors. eta vs tors. theta energy: -83.270 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1105.703400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.703400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.303400 (E_RNA) where: Base-Base interactions energy: -630.397 where: short stacking energy: -251.598 Base-Backbone interact. energy: 0.023 local terms energy: -298.929905 where: bonds (distance) C4'-P energy: -53.918 bonds (distance) P-C4' energy: -57.562 flat angles C4'-P-C4' energy: -65.725 flat angles P-C4'-P energy: -44.043 tors. eta vs tors. theta energy: -77.682 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1128.204323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.204323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.004323 (E_RNA) where: Base-Base interactions energy: -651.434 where: short stacking energy: -283.053 Base-Backbone interact. energy: 2.377 local terms energy: -300.946666 where: bonds (distance) C4'-P energy: -52.976 bonds (distance) P-C4' energy: -52.684 flat angles C4'-P-C4' energy: -68.399 flat angles P-C4'-P energy: -44.501 tors. eta vs tors. theta energy: -82.387 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1051.832108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.832108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.232108 (E_RNA) where: Base-Base interactions energy: -589.583 where: short stacking energy: -259.191 Base-Backbone interact. energy: -0.706 local terms energy: -286.943048 where: bonds (distance) C4'-P energy: -49.137 bonds (distance) P-C4' energy: -50.192 flat angles C4'-P-C4' energy: -64.478 flat angles P-C4'-P energy: -43.773 tors. eta vs tors. theta energy: -79.363 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1059.212820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.212820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.212820 (E_RNA) where: Base-Base interactions energy: -618.495 where: short stacking energy: -239.974 Base-Backbone interact. energy: 1.172 local terms energy: -261.889554 where: bonds (distance) C4'-P energy: -47.222 bonds (distance) P-C4' energy: -46.942 flat angles C4'-P-C4' energy: -52.797 flat angles P-C4'-P energy: -45.330 tors. eta vs tors. theta energy: -69.599 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1018.925167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.925167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.925167 (E_RNA) where: Base-Base interactions energy: -594.245 where: short stacking energy: -221.467 Base-Backbone interact. energy: -0.554 local terms energy: -244.126445 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -52.624 flat angles C4'-P-C4' energy: -58.378 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -57.892 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -980.346168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.346168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.346168 (E_RNA) where: Base-Base interactions energy: -553.987 where: short stacking energy: -202.429 Base-Backbone interact. energy: -3.550 local terms energy: -242.808452 where: bonds (distance) C4'-P energy: -50.233 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -62.823 flat angles P-C4'-P energy: -40.011 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -956.953348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.953348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.953348 (E_RNA) where: Base-Base interactions energy: -547.396 where: short stacking energy: -217.219 Base-Backbone interact. energy: -0.852 local terms energy: -228.705607 where: bonds (distance) C4'-P energy: -43.640 bonds (distance) P-C4' energy: -45.013 flat angles C4'-P-C4' energy: -55.684 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -54.644 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -920.013123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.013123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.413123 (E_RNA) where: Base-Base interactions energy: -529.131 where: short stacking energy: -206.374 Base-Backbone interact. energy: 0.374 local terms energy: -216.656664 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -50.232 flat angles C4'-P-C4' energy: -45.562 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -878.774311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.774311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.774311 (E_RNA) where: Base-Base interactions energy: -479.332 where: short stacking energy: -182.317 Base-Backbone interact. energy: 1.113 local terms energy: -229.555577 where: bonds (distance) C4'-P energy: -48.209 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -43.425 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -58.676 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1137.577998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.577998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.177998 (E_RNA) where: Base-Base interactions energy: -656.226 where: short stacking energy: -271.102 Base-Backbone interact. energy: 0.118 local terms energy: -305.069951 where: bonds (distance) C4'-P energy: -54.770 bonds (distance) P-C4' energy: -58.608 flat angles C4'-P-C4' energy: -61.772 flat angles P-C4'-P energy: -50.264 tors. eta vs tors. theta energy: -79.656 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1126.548345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.548345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.548345 (E_RNA) where: Base-Base interactions energy: -648.760 where: short stacking energy: -258.330 Base-Backbone interact. energy: 0.237 local terms energy: -298.025790 where: bonds (distance) C4'-P energy: -54.939 bonds (distance) P-C4' energy: -55.201 flat angles C4'-P-C4' energy: -60.885 flat angles P-C4'-P energy: -49.368 tors. eta vs tors. theta energy: -77.634 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1078.931865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.931865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.931865 (E_RNA) where: Base-Base interactions energy: -635.223 where: short stacking energy: -266.687 Base-Backbone interact. energy: -0.251 local terms energy: -263.457180 where: bonds (distance) C4'-P energy: -50.230 bonds (distance) P-C4' energy: -47.049 flat angles C4'-P-C4' energy: -59.488 flat angles P-C4'-P energy: -34.361 tors. eta vs tors. theta energy: -72.329 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1057.365956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.365956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.565956 (E_RNA) where: Base-Base interactions energy: -623.244 where: short stacking energy: -266.135 Base-Backbone interact. energy: -1.015 local terms energy: -260.307394 where: bonds (distance) C4'-P energy: -53.139 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -51.768 flat angles P-C4'-P energy: -39.612 tors. eta vs tors. theta energy: -73.491 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1054.464430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.464430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.264430 (E_RNA) where: Base-Base interactions energy: -610.219 where: short stacking energy: -238.039 Base-Backbone interact. energy: -0.545 local terms energy: -265.500825 where: bonds (distance) C4'-P energy: -47.430 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -64.699 flat angles P-C4'-P energy: -37.782 tors. eta vs tors. theta energy: -67.336 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -989.027945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.027945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.627945 (E_RNA) where: Base-Base interactions energy: -572.574 where: short stacking energy: -218.522 Base-Backbone interact. energy: -0.181 local terms energy: -239.872732 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -57.678 flat angles P-C4'-P energy: -33.354 tors. eta vs tors. theta energy: -61.984 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1022.085914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.085914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.685914 (E_RNA) where: Base-Base interactions energy: -588.858 where: short stacking energy: -230.886 Base-Backbone interact. energy: 3.348 local terms energy: -260.176465 where: bonds (distance) C4'-P energy: -49.592 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -53.231 flat angles P-C4'-P energy: -37.818 tors. eta vs tors. theta energy: -74.016 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -926.523944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.523944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.323944 (E_RNA) where: Base-Base interactions energy: -526.212 where: short stacking energy: -201.742 Base-Backbone interact. energy: -0.958 local terms energy: -221.154558 where: bonds (distance) C4'-P energy: -47.155 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -47.926 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -58.093 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -941.557523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.557523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.357523 (E_RNA) where: Base-Base interactions energy: -545.483 where: short stacking energy: -210.525 Base-Backbone interact. energy: -0.845 local terms energy: -217.029730 where: bonds (distance) C4'-P energy: -37.286 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -45.202 flat angles P-C4'-P energy: -38.628 tors. eta vs tors. theta energy: -54.876 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -888.497885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.497885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.297885 (E_RNA) where: Base-Base interactions energy: -496.211 where: short stacking energy: -198.739 Base-Backbone interact. energy: -0.021 local terms energy: -223.066296 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -52.678 flat angles C4'-P-C4' energy: -46.232 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -57.931 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1135.433562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.433562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.033562 (E_RNA) where: Base-Base interactions energy: -674.474 where: short stacking energy: -280.514 Base-Backbone interact. energy: -0.400 local terms energy: -284.159062 where: bonds (distance) C4'-P energy: -60.943 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -65.622 flat angles P-C4'-P energy: -36.080 tors. eta vs tors. theta energy: -72.575 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1129.480219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.480219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.480219 (E_RNA) where: Base-Base interactions energy: -647.449 where: short stacking energy: -269.785 Base-Backbone interact. energy: -1.819 local terms energy: -300.212428 where: bonds (distance) C4'-P energy: -54.470 bonds (distance) P-C4' energy: -52.904 flat angles C4'-P-C4' energy: -68.152 flat angles P-C4'-P energy: -48.147 tors. eta vs tors. theta energy: -76.539 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1089.079276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.079276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.679276 (E_RNA) where: Base-Base interactions energy: -637.172 where: short stacking energy: -241.551 Base-Backbone interact. energy: -1.029 local terms energy: -274.477497 where: bonds (distance) C4'-P energy: -61.621 bonds (distance) P-C4' energy: -53.506 flat angles C4'-P-C4' energy: -54.810 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -73.051 Dist. restrs. and SS energy: -176.400 (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: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1047.751289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.751289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.351289 (E_RNA) where: Base-Base interactions energy: -610.685 where: short stacking energy: -254.186 Base-Backbone interact. energy: -0.853 local terms energy: -259.813852 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -49.709 flat angles C4'-P-C4' energy: -55.088 flat angles P-C4'-P energy: -39.826 tors. eta vs tors. theta energy: -75.792 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1052.352489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.352489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.952489 (E_RNA) where: Base-Base interactions energy: -608.461 where: short stacking energy: -248.555 Base-Backbone interact. energy: -0.230 local terms energy: -267.262064 where: bonds (distance) C4'-P energy: -49.992 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -63.023 flat angles P-C4'-P energy: -40.799 tors. eta vs tors. theta energy: -72.462 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -956.098557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.098557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.298557 (E_RNA) where: Base-Base interactions energy: -570.276 where: short stacking energy: -206.316 Base-Backbone interact. energy: -2.124 local terms energy: -210.898389 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -45.482 flat angles P-C4'-P energy: -35.383 tors. eta vs tors. theta energy: -55.564 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -988.376531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.376531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.976531 (E_RNA) where: Base-Base interactions energy: -572.378 where: short stacking energy: -216.196 Base-Backbone interact. energy: -0.634 local terms energy: -238.964424 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -58.467 flat angles P-C4'-P energy: -35.578 tors. eta vs tors. theta energy: -63.762 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -942.140210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.140210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.540210 (E_RNA) where: Base-Base interactions energy: -542.741 where: short stacking energy: -207.286 Base-Backbone interact. energy: 4.222 local terms energy: -229.021401 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -53.649 flat angles P-C4'-P energy: -35.811 tors. eta vs tors. theta energy: -58.448 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -945.873616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.873616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.673616 (E_RNA) where: Base-Base interactions energy: -528.279 where: short stacking energy: -208.572 Base-Backbone interact. energy: -1.963 local terms energy: -237.431999 where: bonds (distance) C4'-P energy: -48.116 bonds (distance) P-C4' energy: -48.760 flat angles C4'-P-C4' energy: -57.141 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -57.240 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -888.988873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.988873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.588873 (E_RNA) where: Base-Base interactions energy: -506.501 where: short stacking energy: -198.746 Base-Backbone interact. energy: 5.891 local terms energy: -211.979505 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -52.341 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1142.784767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.784767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.584767 (E_RNA) where: Base-Base interactions energy: -670.317 where: short stacking energy: -285.742 Base-Backbone interact. energy: -0.753 local terms energy: -293.515211 where: bonds (distance) C4'-P energy: -56.703 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -67.433 flat angles P-C4'-P energy: -41.340 tors. eta vs tors. theta energy: -75.904 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1129.386496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.386496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.186496 (E_RNA) where: Base-Base interactions energy: -669.936 where: short stacking energy: -263.974 Base-Backbone interact. energy: -0.621 local terms energy: -280.629198 where: bonds (distance) C4'-P energy: -59.212 bonds (distance) P-C4' energy: -54.556 flat angles C4'-P-C4' energy: -58.710 flat angles P-C4'-P energy: -34.458 tors. eta vs tors. theta energy: -73.693 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1113.998566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.998566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.598566 (E_RNA) where: Base-Base interactions energy: -655.184 where: short stacking energy: -270.016 Base-Backbone interact. energy: -0.431 local terms energy: -281.982964 where: bonds (distance) C4'-P energy: -48.029 bonds (distance) P-C4' energy: -57.813 flat angles C4'-P-C4' energy: -62.782 flat angles P-C4'-P energy: -38.890 tors. eta vs tors. theta energy: -74.468 Dist. restrs. and SS energy: -176.400 (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: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1043.082083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.082083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.882083 (E_RNA) where: Base-Base interactions energy: -595.404 where: short stacking energy: -238.686 Base-Backbone interact. energy: -2.337 local terms energy: -267.141909 where: bonds (distance) C4'-P energy: -46.252 bonds (distance) P-C4' energy: -54.905 flat angles C4'-P-C4' energy: -60.253 flat angles P-C4'-P energy: -36.044 tors. eta vs tors. theta energy: -69.688 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1070.216808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.216808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.216808 (E_RNA) where: Base-Base interactions energy: -624.506 where: short stacking energy: -233.404 Base-Backbone interact. energy: -0.318 local terms energy: -265.393330 where: bonds (distance) C4'-P energy: -49.371 bonds (distance) P-C4' energy: -53.129 flat angles C4'-P-C4' energy: -57.690 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -72.062 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1027.509592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.509592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.109592 (E_RNA) where: Base-Base interactions energy: -604.851 where: short stacking energy: -220.571 Base-Backbone interact. energy: 3.005 local terms energy: -249.263807 where: bonds (distance) C4'-P energy: -53.455 bonds (distance) P-C4' energy: -50.913 flat angles C4'-P-C4' energy: -57.283 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -55.837 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -997.230818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.230818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.630818 (E_RNA) where: Base-Base interactions energy: -592.281 where: short stacking energy: -221.962 Base-Backbone interact. energy: 1.515 local terms energy: -231.864824 where: bonds (distance) C4'-P energy: -46.780 bonds (distance) P-C4' energy: -53.943 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -53.064 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -967.299945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.299945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.099945 (E_RNA) where: Base-Base interactions energy: -563.848 where: short stacking energy: -225.848 Base-Backbone interact. energy: -0.868 local terms energy: -224.384127 where: bonds (distance) C4'-P energy: -36.488 bonds (distance) P-C4' energy: -54.094 flat angles C4'-P-C4' energy: -38.916 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -61.643 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -909.960730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.960730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.560730 (E_RNA) where: Base-Base interactions energy: -510.337 where: short stacking energy: -205.864 Base-Backbone interact. energy: 0.366 local terms energy: -223.590438 where: bonds (distance) C4'-P energy: -50.228 bonds (distance) P-C4' energy: -55.128 flat angles C4'-P-C4' energy: -40.045 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -57.991 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -865.659176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.659176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.059176 (E_RNA) where: Base-Base interactions energy: -496.756 where: short stacking energy: -193.830 Base-Backbone interact. energy: 2.470 local terms energy: -196.773539 where: bonds (distance) C4'-P energy: -47.917 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -53.629 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1155.322894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.322894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.322894 (E_RNA) where: Base-Base interactions energy: -686.158 where: short stacking energy: -279.964 Base-Backbone interact. energy: -1.570 local terms energy: -287.595547 where: bonds (distance) C4'-P energy: -58.617 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -69.087 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -79.999 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1128.046896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.046896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.046896 (E_RNA) where: Base-Base interactions energy: -649.365 where: short stacking energy: -256.865 Base-Backbone interact. energy: 0.697 local terms energy: -299.379222 where: bonds (distance) C4'-P energy: -57.957 bonds (distance) P-C4' energy: -62.726 flat angles C4'-P-C4' energy: -58.550 flat angles P-C4'-P energy: -41.111 tors. eta vs tors. theta energy: -79.036 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1076.972254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.972254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.372254 (E_RNA) where: Base-Base interactions energy: -624.632 where: short stacking energy: -242.132 Base-Backbone interact. energy: 1.119 local terms energy: -278.859058 where: bonds (distance) C4'-P energy: -56.257 bonds (distance) P-C4' energy: -55.787 flat angles C4'-P-C4' energy: -56.955 flat angles P-C4'-P energy: -44.205 tors. eta vs tors. theta energy: -65.656 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1026.797269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.797269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.397269 (E_RNA) where: Base-Base interactions energy: -578.133 where: short stacking energy: -218.506 Base-Backbone interact. energy: -0.983 local terms energy: -271.281927 where: bonds (distance) C4'-P energy: -56.927 bonds (distance) P-C4' energy: -55.346 flat angles C4'-P-C4' energy: -59.142 flat angles P-C4'-P energy: -36.738 tors. eta vs tors. theta energy: -63.129 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1040.918694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.918694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.718694 (E_RNA) where: Base-Base interactions energy: -598.612 where: short stacking energy: -242.350 Base-Backbone interact. energy: 0.193 local terms energy: -264.299881 where: bonds (distance) C4'-P energy: -51.340 bonds (distance) P-C4' energy: -49.170 flat angles C4'-P-C4' energy: -55.629 flat angles P-C4'-P energy: -41.884 tors. eta vs tors. theta energy: -66.277 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1012.432890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.432890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.432890 (E_RNA) where: Base-Base interactions energy: -607.340 where: short stacking energy: -220.223 Base-Backbone interact. energy: -1.124 local terms energy: -232.968487 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -53.466 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -57.136 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -982.351943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.351943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.151943 (E_RNA) where: Base-Base interactions energy: -575.930 where: short stacking energy: -231.327 Base-Backbone interact. energy: -1.080 local terms energy: -227.141701 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -56.622 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -62.603 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -965.107743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.107743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.107743 (E_RNA) where: Base-Base interactions energy: -564.674 where: short stacking energy: -207.899 Base-Backbone interact. energy: -1.026 local terms energy: -219.407797 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -46.268 flat angles C4'-P-C4' energy: -53.373 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -53.304 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -925.733912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.733912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.133912 (E_RNA) where: Base-Base interactions energy: -543.879 where: short stacking energy: -208.932 Base-Backbone interact. energy: 1.531 local terms energy: -208.785471 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -52.102 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -921.377365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.377365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.577365 (E_RNA) where: Base-Base interactions energy: -518.288 where: short stacking energy: -200.538 Base-Backbone interact. energy: 0.006 local terms energy: -230.295492 where: bonds (distance) C4'-P energy: -51.273 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -50.399 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -56.521 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1111.654641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.654641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.654641 (E_RNA) where: Base-Base interactions energy: -651.223 where: short stacking energy: -264.498 Base-Backbone interact. energy: -0.605 local terms energy: -279.826156 where: bonds (distance) C4'-P energy: -51.023 bonds (distance) P-C4' energy: -59.102 flat angles C4'-P-C4' energy: -57.044 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -79.933 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1106.242274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.242274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.842274 (E_RNA) where: Base-Base interactions energy: -653.792 where: short stacking energy: -266.486 Base-Backbone interact. energy: -1.044 local terms energy: -275.006333 where: bonds (distance) C4'-P energy: -59.035 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -53.025 flat angles P-C4'-P energy: -41.064 tors. eta vs tors. theta energy: -72.477 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1097.425956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.425956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.825956 (E_RNA) where: Base-Base interactions energy: -633.969 where: short stacking energy: -240.919 Base-Backbone interact. energy: 1.729 local terms energy: -290.585386 where: bonds (distance) C4'-P energy: -56.173 bonds (distance) P-C4' energy: -56.491 flat angles C4'-P-C4' energy: -60.665 flat angles P-C4'-P energy: -43.660 tors. eta vs tors. theta energy: -73.596 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1061.667364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.667364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.267364 (E_RNA) where: Base-Base interactions energy: -614.324 where: short stacking energy: -253.685 Base-Backbone interact. energy: -1.553 local terms energy: -269.389791 where: bonds (distance) C4'-P energy: -50.150 bonds (distance) P-C4' energy: -51.279 flat angles C4'-P-C4' energy: -57.148 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -77.430 Dist. restrs. and SS energy: -176.400 (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: 285 Temperature: 1.100000 Total energy: -1013.111773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.111773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.911773 (E_RNA) where: Base-Base interactions energy: -583.995 where: short stacking energy: -239.675 Base-Backbone interact. energy: -0.873 local terms energy: -250.044079 where: bonds (distance) C4'-P energy: -50.247 bonds (distance) P-C4' energy: -50.218 flat angles C4'-P-C4' energy: -49.490 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -65.094 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1000.266946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.266946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.866946 (E_RNA) where: Base-Base interactions energy: -583.957 where: short stacking energy: -215.483 Base-Backbone interact. energy: 2.271 local terms energy: -242.181880 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -45.672 flat angles C4'-P-C4' energy: -51.011 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -65.970 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -973.364764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.364764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.764764 (E_RNA) where: Base-Base interactions energy: -567.169 where: short stacking energy: -220.014 Base-Backbone interact. energy: -0.675 local terms energy: -230.920649 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -49.795 flat angles C4'-P-C4' energy: -53.250 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -57.452 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -951.875508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.875508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.275508 (E_RNA) where: Base-Base interactions energy: -540.495 where: short stacking energy: -206.401 Base-Backbone interact. energy: -1.583 local terms energy: -235.197709 where: bonds (distance) C4'-P energy: -46.036 bonds (distance) P-C4' energy: -53.413 flat angles C4'-P-C4' energy: -48.005 flat angles P-C4'-P energy: -34.225 tors. eta vs tors. theta energy: -53.518 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -903.626819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.626819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.626819 (E_RNA) where: Base-Base interactions energy: -514.004 where: short stacking energy: -198.347 Base-Backbone interact. energy: 1.809 local terms energy: -211.430965 where: bonds (distance) C4'-P energy: -44.831 bonds (distance) P-C4' energy: -43.698 flat angles C4'-P-C4' energy: -46.773 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -53.655 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -905.812535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.812535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.212535 (E_RNA) where: Base-Base interactions energy: -516.476 where: short stacking energy: -195.649 Base-Backbone interact. energy: -0.266 local terms energy: -214.470531 where: bonds (distance) C4'-P energy: -42.614 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -43.336 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -54.175 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1153.064518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.064518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.064518 (E_RNA) where: Base-Base interactions energy: -686.570 where: short stacking energy: -273.594 Base-Backbone interact. energy: 1.642 local terms energy: -288.136932 where: bonds (distance) C4'-P energy: -54.679 bonds (distance) P-C4' energy: -55.464 flat angles C4'-P-C4' energy: -63.792 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -77.407 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1113.560893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.560893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.560893 (E_RNA) where: Base-Base interactions energy: -649.559 where: short stacking energy: -262.631 Base-Backbone interact. energy: -0.286 local terms energy: -283.715274 where: bonds (distance) C4'-P energy: -55.461 bonds (distance) P-C4' energy: -58.846 flat angles C4'-P-C4' energy: -51.369 flat angles P-C4'-P energy: -40.257 tors. eta vs tors. theta energy: -77.783 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1102.953424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.953424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.953424 (E_RNA) where: Base-Base interactions energy: -638.559 where: short stacking energy: -260.909 Base-Backbone interact. energy: -1.151 local terms energy: -283.243348 where: bonds (distance) C4'-P energy: -49.398 bonds (distance) P-C4' energy: -48.619 flat angles C4'-P-C4' energy: -60.282 flat angles P-C4'-P energy: -44.541 tors. eta vs tors. theta energy: -80.403 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1073.141725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.141725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.741725 (E_RNA) where: Base-Base interactions energy: -622.627 where: short stacking energy: -240.671 Base-Backbone interact. energy: -2.391 local terms energy: -271.723473 where: bonds (distance) C4'-P energy: -52.278 bonds (distance) P-C4' energy: -48.484 flat angles C4'-P-C4' energy: -60.839 flat angles P-C4'-P energy: -41.508 tors. eta vs tors. theta energy: -68.615 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1032.992865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.992865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.992865 (E_RNA) where: Base-Base interactions energy: -584.986 where: short stacking energy: -232.222 Base-Backbone interact. energy: -0.668 local terms energy: -267.338806 where: bonds (distance) C4'-P energy: -52.620 bonds (distance) P-C4' energy: -49.299 flat angles C4'-P-C4' energy: -56.375 flat angles P-C4'-P energy: -36.896 tors. eta vs tors. theta energy: -72.149 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -986.593594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.593594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.193594 (E_RNA) where: Base-Base interactions energy: -576.581 where: short stacking energy: -240.166 Base-Backbone interact. energy: -1.987 local terms energy: -231.625811 where: bonds (distance) C4'-P energy: -42.379 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -67.292 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -969.353791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.353791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.753791 (E_RNA) where: Base-Base interactions energy: -559.520 where: short stacking energy: -216.245 Base-Backbone interact. energy: 0.053 local terms energy: -235.286817 where: bonds (distance) C4'-P energy: -47.317 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -50.548 flat angles P-C4'-P energy: -35.595 tors. eta vs tors. theta energy: -58.197 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -932.939715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.939715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.739715 (E_RNA) where: Base-Base interactions energy: -533.086 where: short stacking energy: -203.376 Base-Backbone interact. energy: -0.838 local terms energy: -220.816195 where: bonds (distance) C4'-P energy: -41.863 bonds (distance) P-C4' energy: -40.249 flat angles C4'-P-C4' energy: -53.102 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -56.576 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -930.651526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.651526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.251526 (E_RNA) where: Base-Base interactions energy: -532.650 where: short stacking energy: -205.804 Base-Backbone interact. energy: -0.967 local terms energy: -220.634541 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -46.215 flat angles C4'-P-C4' energy: -55.514 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -53.882 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -877.430814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.430814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.430814 (E_RNA) where: Base-Base interactions energy: -506.318 where: short stacking energy: -195.386 Base-Backbone interact. energy: 0.117 local terms energy: -200.229459 where: bonds (distance) C4'-P energy: -33.880 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -54.851 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1145.470250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.470250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.470250 (E_RNA) where: Base-Base interactions energy: -689.241 where: short stacking energy: -277.934 Base-Backbone interact. energy: -1.189 local terms energy: -275.040773 where: bonds (distance) C4'-P energy: -53.291 bonds (distance) P-C4' energy: -48.256 flat angles C4'-P-C4' energy: -61.904 flat angles P-C4'-P energy: -35.457 tors. eta vs tors. theta energy: -76.133 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1118.894418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.894418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.694418 (E_RNA) where: Base-Base interactions energy: -649.536 where: short stacking energy: -267.360 Base-Backbone interact. energy: -0.303 local terms energy: -290.854564 where: bonds (distance) C4'-P energy: -56.549 bonds (distance) P-C4' energy: -52.576 flat angles C4'-P-C4' energy: -59.442 flat angles P-C4'-P energy: -45.876 tors. eta vs tors. theta energy: -76.411 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1126.402424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.402424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.002424 (E_RNA) where: Base-Base interactions energy: -664.000 where: short stacking energy: -275.645 Base-Backbone interact. energy: -0.622 local terms energy: -285.380213 where: bonds (distance) C4'-P energy: -52.950 bonds (distance) P-C4' energy: -51.690 flat angles C4'-P-C4' energy: -53.909 flat angles P-C4'-P energy: -44.610 tors. eta vs tors. theta energy: -82.220 Dist. restrs. and SS energy: -176.400 (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: 287 Temperature: 1.050000 Total energy: -1082.542148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.542148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.542148 (E_RNA) where: Base-Base interactions energy: -626.606 where: short stacking energy: -246.523 Base-Backbone interact. energy: 0.083 local terms energy: -276.018651 where: bonds (distance) C4'-P energy: -52.121 bonds (distance) P-C4' energy: -52.242 flat angles C4'-P-C4' energy: -62.807 flat angles P-C4'-P energy: -40.217 tors. eta vs tors. theta energy: -68.632 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1006.666876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.666876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.266876 (E_RNA) where: Base-Base interactions energy: -586.917 where: short stacking energy: -234.659 Base-Backbone interact. energy: -0.238 local terms energy: -243.111838 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -38.094 flat angles C4'-P-C4' energy: -55.181 flat angles P-C4'-P energy: -35.466 tors. eta vs tors. theta energy: -64.480 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -980.629627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.629627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.629627 (E_RNA) where: Base-Base interactions energy: -548.664 where: short stacking energy: -233.503 Base-Backbone interact. energy: 0.064 local terms energy: -252.029407 where: bonds (distance) C4'-P energy: -50.369 bonds (distance) P-C4' energy: -50.483 flat angles C4'-P-C4' energy: -55.272 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -63.937 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -996.641608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.641608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.641608 (E_RNA) where: Base-Base interactions energy: -573.447 where: short stacking energy: -235.837 Base-Backbone interact. energy: -0.796 local terms energy: -251.398418 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -50.778 flat angles C4'-P-C4' energy: -55.300 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -69.265 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -934.681549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.681549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.481549 (E_RNA) where: Base-Base interactions energy: -534.032 where: short stacking energy: -196.976 Base-Backbone interact. energy: 0.299 local terms energy: -222.748627 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -48.642 flat angles C4'-P-C4' energy: -53.873 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -888.899477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.899477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.899477 (E_RNA) where: Base-Base interactions energy: -508.517 where: short stacking energy: -181.390 Base-Backbone interact. energy: -0.876 local terms energy: -208.505892 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -38.584 flat angles C4'-P-C4' energy: -59.161 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -42.228 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -899.249538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.249538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.649538 (E_RNA) where: Base-Base interactions energy: -509.787 where: short stacking energy: -190.249 Base-Backbone interact. energy: -0.901 local terms energy: -213.961770 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -52.265 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1140.106888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.106888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.106888 (E_RNA) where: Base-Base interactions energy: -657.846 where: short stacking energy: -269.095 Base-Backbone interact. energy: -0.756 local terms energy: -301.505255 where: bonds (distance) C4'-P energy: -60.562 bonds (distance) P-C4' energy: -49.920 flat angles C4'-P-C4' energy: -63.102 flat angles P-C4'-P energy: -51.215 tors. eta vs tors. theta energy: -76.707 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1134.371358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.371358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.371358 (E_RNA) where: Base-Base interactions energy: -673.995 where: short stacking energy: -268.491 Base-Backbone interact. energy: -1.793 local terms energy: -278.583216 where: bonds (distance) C4'-P energy: -55.979 bonds (distance) P-C4' energy: -60.459 flat angles C4'-P-C4' energy: -59.451 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -75.917 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1095.055523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.055523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.055523 (E_RNA) where: Base-Base interactions energy: -640.494 where: short stacking energy: -251.212 Base-Backbone interact. energy: -1.006 local terms energy: -273.555294 where: bonds (distance) C4'-P energy: -56.976 bonds (distance) P-C4' energy: -52.002 flat angles C4'-P-C4' energy: -61.369 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -67.252 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1093.229040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.229040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.029040 (E_RNA) where: Base-Base interactions energy: -625.818 where: short stacking energy: -255.720 Base-Backbone interact. energy: -0.873 local terms energy: -288.337952 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -54.501 flat angles C4'-P-C4' energy: -60.217 flat angles P-C4'-P energy: -43.382 tors. eta vs tors. theta energy: -75.829 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1011.504308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.504308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.704308 (E_RNA) where: Base-Base interactions energy: -585.405 where: short stacking energy: -224.264 Base-Backbone interact. energy: -2.578 local terms energy: -250.721274 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -46.024 flat angles C4'-P-C4' energy: -59.995 flat angles P-C4'-P energy: -38.313 tors. eta vs tors. theta energy: -63.738 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1043.310195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.310195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.110195 (E_RNA) where: Base-Base interactions energy: -597.147 where: short stacking energy: -247.168 Base-Backbone interact. energy: 0.332 local terms energy: -268.295331 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -55.983 flat angles C4'-P-C4' energy: -59.956 flat angles P-C4'-P energy: -43.289 tors. eta vs tors. theta energy: -67.546 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -979.423636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.423636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.023636 (E_RNA) where: Base-Base interactions energy: -568.400 where: short stacking energy: -220.682 Base-Backbone interact. energy: 1.198 local terms energy: -235.821119 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -50.760 flat angles C4'-P-C4' energy: -58.687 flat angles P-C4'-P energy: -31.524 tors. eta vs tors. theta energy: -55.944 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -952.697996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.697996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.097996 (E_RNA) where: Base-Base interactions energy: -547.224 where: short stacking energy: -223.067 Base-Backbone interact. energy: -1.167 local terms energy: -229.706965 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -51.931 flat angles C4'-P-C4' energy: -57.017 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -56.163 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -902.941192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.941192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.141192 (E_RNA) where: Base-Base interactions energy: -509.188 where: short stacking energy: -187.619 Base-Backbone interact. energy: -1.688 local terms energy: -219.265379 where: bonds (distance) C4'-P energy: -47.524 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -53.111 flat angles P-C4'-P energy: -37.628 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -910.860645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.860645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.260645 (E_RNA) where: Base-Base interactions energy: -508.531 where: short stacking energy: -211.452 Base-Backbone interact. energy: -0.062 local terms energy: -227.667887 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -45.991 flat angles C4'-P-C4' energy: -54.659 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -55.232 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1141.669952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.669952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.669952 (E_RNA) where: Base-Base interactions energy: -670.338 where: short stacking energy: -274.415 Base-Backbone interact. energy: 0.531 local terms energy: -291.863035 where: bonds (distance) C4'-P energy: -53.148 bonds (distance) P-C4' energy: -51.780 flat angles C4'-P-C4' energy: -62.582 flat angles P-C4'-P energy: -42.459 tors. eta vs tors. theta energy: -81.894 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1121.086474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.086474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.086474 (E_RNA) where: Base-Base interactions energy: -655.586 where: short stacking energy: -259.718 Base-Backbone interact. energy: 1.844 local terms energy: -287.344584 where: bonds (distance) C4'-P energy: -50.696 bonds (distance) P-C4' energy: -57.890 flat angles C4'-P-C4' energy: -59.415 flat angles P-C4'-P energy: -43.677 tors. eta vs tors. theta energy: -75.667 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1102.759276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.759276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.759276 (E_RNA) where: Base-Base interactions energy: -633.913 where: short stacking energy: -261.145 Base-Backbone interact. energy: -1.048 local terms energy: -287.798815 where: bonds (distance) C4'-P energy: -58.865 bonds (distance) P-C4' energy: -49.087 flat angles C4'-P-C4' energy: -58.920 flat angles P-C4'-P energy: -39.709 tors. eta vs tors. theta energy: -81.218 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1086.014631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.014631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.614631 (E_RNA) where: Base-Base interactions energy: -628.066 where: short stacking energy: -249.123 Base-Backbone interact. energy: -2.104 local terms energy: -279.444418 where: bonds (distance) C4'-P energy: -48.764 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -63.444 flat angles P-C4'-P energy: -44.224 tors. eta vs tors. theta energy: -78.130 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1015.650710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.650710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.650710 (E_RNA) where: Base-Base interactions energy: -580.765 where: short stacking energy: -240.154 Base-Backbone interact. energy: 0.057 local terms energy: -254.943243 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -55.565 flat angles C4'-P-C4' energy: -54.097 flat angles P-C4'-P energy: -38.308 tors. eta vs tors. theta energy: -62.734 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1025.583287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.583287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.383287 (E_RNA) where: Base-Base interactions energy: -576.957 where: short stacking energy: -223.661 Base-Backbone interact. energy: -0.270 local terms energy: -270.155431 where: bonds (distance) C4'-P energy: -42.625 bonds (distance) P-C4' energy: -56.594 flat angles C4'-P-C4' energy: -54.408 flat angles P-C4'-P energy: -46.708 tors. eta vs tors. theta energy: -69.820 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -976.217159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.217159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.617159 (E_RNA) where: Base-Base interactions energy: -562.002 where: short stacking energy: -228.085 Base-Backbone interact. energy: -0.502 local terms energy: -239.113167 where: bonds (distance) C4'-P energy: -52.251 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -55.675 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -59.415 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -941.165219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.165219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.965219 (E_RNA) where: Base-Base interactions energy: -530.034 where: short stacking energy: -194.352 Base-Backbone interact. energy: -0.468 local terms energy: -232.462669 where: bonds (distance) C4'-P energy: -47.269 bonds (distance) P-C4' energy: -46.635 flat angles C4'-P-C4' energy: -49.199 flat angles P-C4'-P energy: -37.444 tors. eta vs tors. theta energy: -51.915 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -906.099840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.099840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.499840 (E_RNA) where: Base-Base interactions energy: -523.830 where: short stacking energy: -198.020 Base-Backbone interact. energy: -0.003 local terms energy: -207.666010 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -53.178 flat angles C4'-P-C4' energy: -48.714 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -884.805861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.805861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.605861 (E_RNA) where: Base-Base interactions energy: -487.147 where: short stacking energy: -181.621 Base-Backbone interact. energy: -0.270 local terms energy: -228.188880 where: bonds (distance) C4'-P energy: -48.684 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -50.827 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -52.375 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1137.859888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.859888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.859888 (E_RNA) where: Base-Base interactions energy: -672.369 where: short stacking energy: -273.505 Base-Backbone interact. energy: -0.471 local terms energy: -285.019728 where: bonds (distance) C4'-P energy: -60.843 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -61.510 flat angles P-C4'-P energy: -44.678 tors. eta vs tors. theta energy: -71.150 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1112.105578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.105578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.105578 (E_RNA) where: Base-Base interactions energy: -651.335 where: short stacking energy: -257.022 Base-Backbone interact. energy: -0.644 local terms energy: -289.125866 where: bonds (distance) C4'-P energy: -48.867 bonds (distance) P-C4' energy: -58.731 flat angles C4'-P-C4' energy: -64.362 flat angles P-C4'-P energy: -40.940 tors. eta vs tors. theta energy: -76.227 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1110.411496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.411496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.411496 (E_RNA) where: Base-Base interactions energy: -651.238 where: short stacking energy: -272.926 Base-Backbone interact. energy: -0.640 local terms energy: -278.533539 where: bonds (distance) C4'-P energy: -53.424 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -57.191 flat angles P-C4'-P energy: -42.748 tors. eta vs tors. theta energy: -77.308 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1066.489514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.489514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.089514 (E_RNA) where: Base-Base interactions energy: -629.423 where: short stacking energy: -246.625 Base-Backbone interact. energy: -0.305 local terms energy: -260.361548 where: bonds (distance) C4'-P energy: -49.610 bonds (distance) P-C4' energy: -49.397 flat angles C4'-P-C4' energy: -54.983 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -74.767 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -993.130465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.130465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.730465 (E_RNA) where: Base-Base interactions energy: -585.387 where: short stacking energy: -228.902 Base-Backbone interact. energy: -0.774 local terms energy: -230.569491 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -54.940 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -68.947 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -995.690380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.690380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.290380 (E_RNA) where: Base-Base interactions energy: -565.943 where: short stacking energy: -226.121 Base-Backbone interact. energy: -1.350 local terms energy: -251.997882 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -54.973 flat angles C4'-P-C4' energy: -54.795 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -62.759 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -962.676186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.676186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.676186 (E_RNA) where: Base-Base interactions energy: -550.221 where: short stacking energy: -228.442 Base-Backbone interact. energy: -0.719 local terms energy: -231.736425 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -51.169 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -66.822 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -968.454182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.454182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.454182 (E_RNA) where: Base-Base interactions energy: -552.826 where: short stacking energy: -218.819 Base-Backbone interact. energy: -1.795 local terms energy: -242.833649 where: bonds (distance) C4'-P energy: -40.844 bonds (distance) P-C4' energy: -50.316 flat angles C4'-P-C4' energy: -58.045 flat angles P-C4'-P energy: -34.525 tors. eta vs tors. theta energy: -59.104 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -915.833010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.833010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.433010 (E_RNA) where: Base-Base interactions energy: -514.213 where: short stacking energy: -207.829 Base-Backbone interact. energy: -0.261 local terms energy: -224.959357 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -53.157 flat angles C4'-P-C4' energy: -43.845 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -53.652 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -888.320805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.320805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.920805 (E_RNA) where: Base-Base interactions energy: -506.076 where: short stacking energy: -182.325 Base-Backbone interact. energy: 2.134 local terms energy: -207.978945 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -49.871 flat angles C4'-P-C4' energy: -42.575 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1123.110233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.110233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.910233 (E_RNA) where: Base-Base interactions energy: -664.178 where: short stacking energy: -268.756 Base-Backbone interact. energy: -1.752 local terms energy: -278.980455 where: bonds (distance) C4'-P energy: -56.087 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -56.992 flat angles P-C4'-P energy: -43.016 tors. eta vs tors. theta energy: -74.975 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1129.756956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.756956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.756956 (E_RNA) where: Base-Base interactions energy: -645.205 where: short stacking energy: -265.757 Base-Backbone interact. energy: -1.386 local terms energy: -303.166411 where: bonds (distance) C4'-P energy: -47.867 bonds (distance) P-C4' energy: -59.928 flat angles C4'-P-C4' energy: -68.481 flat angles P-C4'-P energy: -45.807 tors. eta vs tors. theta energy: -81.082 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1106.435740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.435740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.235740 (E_RNA) where: Base-Base interactions energy: -651.394 where: short stacking energy: -256.468 Base-Backbone interact. energy: 1.698 local terms energy: -278.539938 where: bonds (distance) C4'-P energy: -56.294 bonds (distance) P-C4' energy: -45.831 flat angles C4'-P-C4' energy: -64.272 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -78.930 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1049.610619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.610619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.210619 (E_RNA) where: Base-Base interactions energy: -600.818 where: short stacking energy: -235.361 Base-Backbone interact. energy: -0.732 local terms energy: -271.660772 where: bonds (distance) C4'-P energy: -48.065 bonds (distance) P-C4' energy: -57.483 flat angles C4'-P-C4' energy: -56.552 flat angles P-C4'-P energy: -38.988 tors. eta vs tors. theta energy: -70.573 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1032.331374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.331374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.131374 (E_RNA) where: Base-Base interactions energy: -602.762 where: short stacking energy: -246.188 Base-Backbone interact. energy: -1.826 local terms energy: -249.543073 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -52.034 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -67.681 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -982.270910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.270910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.870910 (E_RNA) where: Base-Base interactions energy: -577.826 where: short stacking energy: -228.066 Base-Backbone interact. energy: -0.922 local terms energy: -227.122920 where: bonds (distance) C4'-P energy: -52.915 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -53.853 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -54.690 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -962.702667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.702667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.102667 (E_RNA) where: Base-Base interactions energy: -543.118 where: short stacking energy: -211.931 Base-Backbone interact. energy: 0.454 local terms energy: -245.439414 where: bonds (distance) C4'-P energy: -57.171 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -51.583 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -58.264 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -958.016417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.016417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.416417 (E_RNA) where: Base-Base interactions energy: -542.889 where: short stacking energy: -206.001 Base-Backbone interact. energy: -0.464 local terms energy: -240.063213 where: bonds (distance) C4'-P energy: -53.105 bonds (distance) P-C4' energy: -49.938 flat angles C4'-P-C4' energy: -46.300 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -59.533 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -917.892217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.892217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.492217 (E_RNA) where: Base-Base interactions energy: -515.023 where: short stacking energy: -197.308 Base-Backbone interact. energy: -0.702 local terms energy: -225.767337 where: bonds (distance) C4'-P energy: -44.480 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -48.990 flat angles P-C4'-P energy: -37.248 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -872.418048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.418048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.018048 (E_RNA) where: Base-Base interactions energy: -496.272 where: short stacking energy: -168.494 Base-Backbone interact. energy: -1.536 local terms energy: -198.210212 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1134.395465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.395465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.395465 (E_RNA) where: Base-Base interactions energy: -665.589 where: short stacking energy: -263.294 Base-Backbone interact. energy: 0.285 local terms energy: -289.091373 where: bonds (distance) C4'-P energy: -52.083 bonds (distance) P-C4' energy: -57.501 flat angles C4'-P-C4' energy: -60.956 flat angles P-C4'-P energy: -42.550 tors. eta vs tors. theta energy: -76.002 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1127.014044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.014044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.814044 (E_RNA) where: Base-Base interactions energy: -679.800 where: short stacking energy: -265.264 Base-Backbone interact. energy: 0.992 local terms energy: -270.006756 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -51.024 flat angles C4'-P-C4' energy: -63.792 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -71.852 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1101.467679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.467679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.267679 (E_RNA) where: Base-Base interactions energy: -645.124 where: short stacking energy: -264.283 Base-Backbone interact. energy: 3.069 local terms energy: -281.212572 where: bonds (distance) C4'-P energy: -54.450 bonds (distance) P-C4' energy: -48.845 flat angles C4'-P-C4' energy: -57.787 flat angles P-C4'-P energy: -43.360 tors. eta vs tors. theta energy: -76.772 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1058.348882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.348882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.148882 (E_RNA) where: Base-Base interactions energy: -598.826 where: short stacking energy: -243.310 Base-Backbone interact. energy: 0.765 local terms energy: -282.087527 where: bonds (distance) C4'-P energy: -55.610 bonds (distance) P-C4' energy: -51.160 flat angles C4'-P-C4' energy: -59.325 flat angles P-C4'-P energy: -42.668 tors. eta vs tors. theta energy: -73.325 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1046.204613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.204613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.604613 (E_RNA) where: Base-Base interactions energy: -613.175 where: short stacking energy: -253.244 Base-Backbone interact. energy: -0.257 local terms energy: -258.172635 where: bonds (distance) C4'-P energy: -50.472 bonds (distance) P-C4' energy: -35.638 flat angles C4'-P-C4' energy: -57.141 flat angles P-C4'-P energy: -40.153 tors. eta vs tors. theta energy: -74.769 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1012.658354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.658354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.458354 (E_RNA) where: Base-Base interactions energy: -584.908 where: short stacking energy: -233.182 Base-Backbone interact. energy: -0.137 local terms energy: -249.413199 where: bonds (distance) C4'-P energy: -49.887 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -52.309 flat angles P-C4'-P energy: -36.120 tors. eta vs tors. theta energy: -68.328 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -975.460826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.460826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.860826 (E_RNA) where: Base-Base interactions energy: -574.456 where: short stacking energy: -208.927 Base-Backbone interact. energy: 0.261 local terms energy: -226.665652 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -53.296 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -57.104 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -927.428753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.428753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.628753 (E_RNA) where: Base-Base interactions energy: -529.769 where: short stacking energy: -199.432 Base-Backbone interact. energy: -1.049 local terms energy: -223.810364 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -41.000 flat angles C4'-P-C4' energy: -47.858 flat angles P-C4'-P energy: -43.224 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -886.024282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.024282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.424282 (E_RNA) where: Base-Base interactions energy: -494.732 where: short stacking energy: -195.863 Base-Backbone interact. energy: 0.178 local terms energy: -216.869821 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -49.164 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -880.008896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.008896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.808896 (E_RNA) where: Base-Base interactions energy: -501.119 where: short stacking energy: -186.194 Base-Backbone interact. energy: -1.047 local terms energy: -199.642895 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -39.131 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1154.650523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.650523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.650523 (E_RNA) where: Base-Base interactions energy: -678.736 where: short stacking energy: -276.879 Base-Backbone interact. energy: 0.204 local terms energy: -296.118189 where: bonds (distance) C4'-P energy: -55.747 bonds (distance) P-C4' energy: -64.832 flat angles C4'-P-C4' energy: -64.358 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -79.273 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1105.714555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.714555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.314555 (E_RNA) where: Base-Base interactions energy: -656.078 where: short stacking energy: -259.439 Base-Backbone interact. energy: 0.768 local terms energy: -274.004614 where: bonds (distance) C4'-P energy: -53.407 bonds (distance) P-C4' energy: -50.153 flat angles C4'-P-C4' energy: -57.394 flat angles P-C4'-P energy: -35.863 tors. eta vs tors. theta energy: -77.188 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1102.478576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.478576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.478576 (E_RNA) where: Base-Base interactions energy: -673.676 where: short stacking energy: -264.831 Base-Backbone interact. energy: -0.701 local terms energy: -248.101811 where: bonds (distance) C4'-P energy: -50.786 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -54.598 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -76.572 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1067.207191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.207191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.807191 (E_RNA) where: Base-Base interactions energy: -626.023 where: short stacking energy: -240.475 Base-Backbone interact. energy: -1.157 local terms energy: -263.627202 where: bonds (distance) C4'-P energy: -55.619 bonds (distance) P-C4' energy: -54.380 flat angles C4'-P-C4' energy: -56.344 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -66.953 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1028.891797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.891797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.891797 (E_RNA) where: Base-Base interactions energy: -581.191 where: short stacking energy: -235.419 Base-Backbone interact. energy: 0.502 local terms energy: -268.202658 where: bonds (distance) C4'-P energy: -59.560 bonds (distance) P-C4' energy: -50.778 flat angles C4'-P-C4' energy: -55.356 flat angles P-C4'-P energy: -38.841 tors. eta vs tors. theta energy: -63.667 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1006.947227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.947227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.347227 (E_RNA) where: Base-Base interactions energy: -582.734 where: short stacking energy: -228.375 Base-Backbone interact. energy: -0.221 local terms energy: -249.392534 where: bonds (distance) C4'-P energy: -49.246 bonds (distance) P-C4' energy: -53.762 flat angles C4'-P-C4' energy: -48.110 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -64.573 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -956.827473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.827473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.427473 (E_RNA) where: Base-Base interactions energy: -550.628 where: short stacking energy: -207.498 Base-Backbone interact. energy: 0.059 local terms energy: -229.858162 where: bonds (distance) C4'-P energy: -47.124 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -51.868 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -57.115 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -932.696859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.696859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.696859 (E_RNA) where: Base-Base interactions energy: -510.354 where: short stacking energy: -202.473 Base-Backbone interact. energy: -0.625 local terms energy: -241.717728 where: bonds (distance) C4'-P energy: -50.744 bonds (distance) P-C4' energy: -53.626 flat angles C4'-P-C4' energy: -47.157 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -55.518 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -904.592301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.592301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.392301 (E_RNA) where: Base-Base interactions energy: -506.358 where: short stacking energy: -191.333 Base-Backbone interact. energy: -0.322 local terms energy: -219.711994 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -53.806 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -55.030 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -872.233327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.233327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.833327 (E_RNA) where: Base-Base interactions energy: -494.867 where: short stacking energy: -179.926 Base-Backbone interact. energy: 1.436 local terms energy: -202.402269 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -51.883 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1117.638662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.638662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.438662 (E_RNA) where: Base-Base interactions energy: -661.360 where: short stacking energy: -267.849 Base-Backbone interact. energy: -2.107 local terms energy: -275.971669 where: bonds (distance) C4'-P energy: -50.389 bonds (distance) P-C4' energy: -53.412 flat angles C4'-P-C4' energy: -57.770 flat angles P-C4'-P energy: -36.453 tors. eta vs tors. theta energy: -77.948 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1113.259674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.259674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.059674 (E_RNA) where: Base-Base interactions energy: -665.843 where: short stacking energy: -256.631 Base-Backbone interact. energy: 1.205 local terms energy: -270.421673 where: bonds (distance) C4'-P energy: -47.390 bonds (distance) P-C4' energy: -53.564 flat angles C4'-P-C4' energy: -59.606 flat angles P-C4'-P energy: -36.128 tors. eta vs tors. theta energy: -73.733 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1106.463075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.463075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.263075 (E_RNA) where: Base-Base interactions energy: -656.180 where: short stacking energy: -270.037 Base-Backbone interact. energy: -1.240 local terms energy: -270.843427 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -52.683 flat angles C4'-P-C4' energy: -63.436 flat angles P-C4'-P energy: -38.610 tors. eta vs tors. theta energy: -74.559 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1073.499190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.499190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.299190 (E_RNA) where: Base-Base interactions energy: -626.277 where: short stacking energy: -235.018 Base-Backbone interact. energy: -1.409 local terms energy: -267.613747 where: bonds (distance) C4'-P energy: -51.733 bonds (distance) P-C4' energy: -51.471 flat angles C4'-P-C4' energy: -57.789 flat angles P-C4'-P energy: -36.347 tors. eta vs tors. theta energy: -70.274 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1021.931123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.931123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.531123 (E_RNA) where: Base-Base interactions energy: -594.206 where: short stacking energy: -230.985 Base-Backbone interact. energy: 0.677 local terms energy: -252.001652 where: bonds (distance) C4'-P energy: -56.576 bonds (distance) P-C4' energy: -43.347 flat angles C4'-P-C4' energy: -53.741 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -63.472 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1013.976365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.976365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.376365 (E_RNA) where: Base-Base interactions energy: -575.622 where: short stacking energy: -232.537 Base-Backbone interact. energy: -1.343 local terms energy: -262.411555 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -55.516 flat angles C4'-P-C4' energy: -60.664 flat angles P-C4'-P energy: -41.118 tors. eta vs tors. theta energy: -67.247 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -955.281422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.281422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.881422 (E_RNA) where: Base-Base interactions energy: -543.528 where: short stacking energy: -212.875 Base-Backbone interact. energy: 0.981 local terms energy: -236.335175 where: bonds (distance) C4'-P energy: -54.607 bonds (distance) P-C4' energy: -50.520 flat angles C4'-P-C4' energy: -48.253 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -55.889 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -971.703724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.703724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.703724 (E_RNA) where: Base-Base interactions energy: -553.246 where: short stacking energy: -224.063 Base-Backbone interact. energy: -0.848 local terms energy: -237.609689 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -56.343 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -57.596 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -879.689094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.689094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.089094 (E_RNA) where: Base-Base interactions energy: -500.932 where: short stacking energy: -186.653 Base-Backbone interact. energy: -0.115 local terms energy: -204.041942 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -53.438 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -907.566700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.566700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.566700 (E_RNA) where: Base-Base interactions energy: -519.202 where: short stacking energy: -206.469 Base-Backbone interact. energy: -0.537 local terms energy: -216.826964 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -51.315 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1130.002196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.002196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.002196 (E_RNA) where: Base-Base interactions energy: -656.124 where: short stacking energy: -265.645 Base-Backbone interact. energy: -0.143 local terms energy: -293.735112 where: bonds (distance) C4'-P energy: -52.692 bonds (distance) P-C4' energy: -60.142 flat angles C4'-P-C4' energy: -63.422 flat angles P-C4'-P energy: -42.611 tors. eta vs tors. theta energy: -74.869 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1125.653656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.653656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.053656 (E_RNA) where: Base-Base interactions energy: -663.680 where: short stacking energy: -255.979 Base-Backbone interact. energy: -1.196 local terms energy: -286.177905 where: bonds (distance) C4'-P energy: -58.016 bonds (distance) P-C4' energy: -60.254 flat angles C4'-P-C4' energy: -61.582 flat angles P-C4'-P energy: -35.680 tors. eta vs tors. theta energy: -70.646 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1113.598462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.598462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.198462 (E_RNA) where: Base-Base interactions energy: -649.049 where: short stacking energy: -273.990 Base-Backbone interact. energy: -0.985 local terms energy: -287.164350 where: bonds (distance) C4'-P energy: -51.678 bonds (distance) P-C4' energy: -52.837 flat angles C4'-P-C4' energy: -57.697 flat angles P-C4'-P energy: -43.401 tors. eta vs tors. theta energy: -81.551 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1064.798532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.798532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.798532 (E_RNA) where: Base-Base interactions energy: -612.070 where: short stacking energy: -243.828 Base-Backbone interact. energy: 0.820 local terms energy: -273.548286 where: bonds (distance) C4'-P energy: -59.885 bonds (distance) P-C4' energy: -58.021 flat angles C4'-P-C4' energy: -48.569 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -71.292 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1045.068751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.068751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.668751 (E_RNA) where: Base-Base interactions energy: -599.883 where: short stacking energy: -248.117 Base-Backbone interact. energy: 0.957 local terms energy: -269.743342 where: bonds (distance) C4'-P energy: -56.038 bonds (distance) P-C4' energy: -54.258 flat angles C4'-P-C4' energy: -52.399 flat angles P-C4'-P energy: -40.380 tors. eta vs tors. theta energy: -66.668 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1029.073930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.073930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.473930 (E_RNA) where: Base-Base interactions energy: -596.224 where: short stacking energy: -230.787 Base-Backbone interact. energy: -2.809 local terms energy: -255.440778 where: bonds (distance) C4'-P energy: -49.763 bonds (distance) P-C4' energy: -50.259 flat angles C4'-P-C4' energy: -50.756 flat angles P-C4'-P energy: -34.069 tors. eta vs tors. theta energy: -70.593 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -964.180357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.180357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.580357 (E_RNA) where: Base-Base interactions energy: -551.768 where: short stacking energy: -215.275 Base-Backbone interact. energy: 3.501 local terms energy: -241.313584 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -49.708 flat angles C4'-P-C4' energy: -52.367 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -65.283 Dist. restrs. and SS energy: -174.600 (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: 295 Temperature: 1.250000 Total energy: -952.127945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.127945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.527945 (E_RNA) where: Base-Base interactions energy: -531.684 where: short stacking energy: -208.161 Base-Backbone interact. energy: -0.644 local terms energy: -245.199788 where: bonds (distance) C4'-P energy: -48.011 bonds (distance) P-C4' energy: -50.461 flat angles C4'-P-C4' energy: -52.698 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -65.421 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -895.768129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.768129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.368129 (E_RNA) where: Base-Base interactions energy: -506.274 where: short stacking energy: -174.289 Base-Backbone interact. energy: -2.032 local terms energy: -211.062061 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -51.986 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -888.482395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.482395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.482395 (E_RNA) where: Base-Base interactions energy: -509.007 where: short stacking energy: -193.647 Base-Backbone interact. energy: 0.476 local terms energy: -208.951543 where: bonds (distance) C4'-P energy: -36.385 bonds (distance) P-C4' energy: -48.677 flat angles C4'-P-C4' energy: -43.377 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1143.338274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.338274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.338274 (E_RNA) where: Base-Base interactions energy: -674.806 where: short stacking energy: -276.672 Base-Backbone interact. energy: 0.809 local terms energy: -289.340870 where: bonds (distance) C4'-P energy: -60.105 bonds (distance) P-C4' energy: -50.527 flat angles C4'-P-C4' energy: -62.670 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -82.118 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1109.913215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.913215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.913215 (E_RNA) where: Base-Base interactions energy: -655.173 where: short stacking energy: -264.157 Base-Backbone interact. energy: -0.991 local terms energy: -282.748826 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -54.671 flat angles C4'-P-C4' energy: -62.228 flat angles P-C4'-P energy: -39.424 tors. eta vs tors. theta energy: -77.478 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1103.920764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.920764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.720764 (E_RNA) where: Base-Base interactions energy: -642.418 where: short stacking energy: -260.137 Base-Backbone interact. energy: -0.242 local terms energy: -283.060875 where: bonds (distance) C4'-P energy: -61.977 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -59.021 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -84.864 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1071.285539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.285539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.085539 (E_RNA) where: Base-Base interactions energy: -624.793 where: short stacking energy: -241.429 Base-Backbone interact. energy: -1.249 local terms energy: -267.043648 where: bonds (distance) C4'-P energy: -49.147 bonds (distance) P-C4' energy: -52.162 flat angles C4'-P-C4' energy: -51.950 flat angles P-C4'-P energy: -44.013 tors. eta vs tors. theta energy: -69.771 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1042.031046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.031046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.631046 (E_RNA) where: Base-Base interactions energy: -628.240 where: short stacking energy: -249.116 Base-Backbone interact. energy: 1.277 local terms energy: -247.668880 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -54.585 flat angles P-C4'-P energy: -40.614 tors. eta vs tors. theta energy: -63.557 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1005.733917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.733917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.933917 (E_RNA) where: Base-Base interactions energy: -572.195 where: short stacking energy: -233.289 Base-Backbone interact. energy: -0.596 local terms energy: -260.143184 where: bonds (distance) C4'-P energy: -50.736 bonds (distance) P-C4' energy: -48.671 flat angles C4'-P-C4' energy: -51.789 flat angles P-C4'-P energy: -42.442 tors. eta vs tors. theta energy: -66.506 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -971.134364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.134364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.734364 (E_RNA) where: Base-Base interactions energy: -568.213 where: short stacking energy: -228.091 Base-Backbone interact. energy: -1.136 local terms energy: -225.385399 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -53.071 flat angles P-C4'-P energy: -36.294 tors. eta vs tors. theta energy: -58.032 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -945.226477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.226477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.226477 (E_RNA) where: Base-Base interactions energy: -530.462 where: short stacking energy: -207.212 Base-Backbone interact. energy: -0.532 local terms energy: -234.233306 where: bonds (distance) C4'-P energy: -42.765 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -53.955 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -66.359 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -894.354965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.354965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.554965 (E_RNA) where: Base-Base interactions energy: -520.939 where: short stacking energy: -192.541 Base-Backbone interact. energy: 2.991 local terms energy: -203.606916 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -48.841 flat angles C4'-P-C4' energy: -48.537 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -42.464 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -903.270868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.270868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.870868 (E_RNA) where: Base-Base interactions energy: -506.124 where: short stacking energy: -189.414 Base-Backbone interact. energy: 0.225 local terms energy: -220.972205 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -50.706 flat angles P-C4'-P energy: -35.768 tors. eta vs tors. theta energy: -44.464 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1150.656146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.656146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.656146 (E_RNA) where: Base-Base interactions energy: -688.496 where: short stacking energy: -269.984 Base-Backbone interact. energy: -1.213 local terms energy: -280.947585 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -64.629 flat angles C4'-P-C4' energy: -58.974 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -79.403 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1129.961845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.961845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.761845 (E_RNA) where: Base-Base interactions energy: -660.426 where: short stacking energy: -262.489 Base-Backbone interact. energy: -1.858 local terms energy: -289.477974 where: bonds (distance) C4'-P energy: -59.103 bonds (distance) P-C4' energy: -60.649 flat angles C4'-P-C4' energy: -56.279 flat angles P-C4'-P energy: -41.663 tors. eta vs tors. theta energy: -71.784 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1108.849105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.849105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.649105 (E_RNA) where: Base-Base interactions energy: -653.647 where: short stacking energy: -271.742 Base-Backbone interact. energy: 3.762 local terms energy: -280.763816 where: bonds (distance) C4'-P energy: -43.503 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -64.121 flat angles P-C4'-P energy: -43.556 tors. eta vs tors. theta energy: -84.623 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1049.496982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.496982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.296982 (E_RNA) where: Base-Base interactions energy: -622.461 where: short stacking energy: -241.616 Base-Backbone interact. energy: -0.475 local terms energy: -248.361136 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -46.989 flat angles C4'-P-C4' energy: -52.617 flat angles P-C4'-P energy: -39.741 tors. eta vs tors. theta energy: -65.734 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1048.520949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.520949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.120949 (E_RNA) where: Base-Base interactions energy: -625.631 where: short stacking energy: -260.106 Base-Backbone interact. energy: -1.576 local terms energy: -244.914594 where: bonds (distance) C4'-P energy: -48.751 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -55.068 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -69.842 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -986.666293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.666293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.666293 (E_RNA) where: Base-Base interactions energy: -559.361 where: short stacking energy: -218.248 Base-Backbone interact. energy: 0.529 local terms energy: -247.834472 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -52.771 flat angles C4'-P-C4' energy: -56.818 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -63.858 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -986.350420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.350420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.950420 (E_RNA) where: Base-Base interactions energy: -575.192 where: short stacking energy: -224.467 Base-Backbone interact. energy: -1.114 local terms energy: -233.644434 where: bonds (distance) C4'-P energy: -50.909 bonds (distance) P-C4' energy: -47.997 flat angles C4'-P-C4' energy: -46.730 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -61.717 Dist. restrs. and SS energy: -176.400 (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: 297 Temperature: 1.250000 Total energy: -911.578204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.578204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.378204 (E_RNA) where: Base-Base interactions energy: -540.651 where: short stacking energy: -201.933 Base-Backbone interact. energy: 2.815 local terms energy: -195.542576 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -53.949 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -45.428 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -936.035504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.035504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.635504 (E_RNA) where: Base-Base interactions energy: -540.259 where: short stacking energy: -216.436 Base-Backbone interact. energy: -1.392 local terms energy: -217.984487 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -37.249 tors. eta vs tors. theta energy: -66.782 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -860.665028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.665028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.665028 (E_RNA) where: Base-Base interactions energy: -478.039 where: short stacking energy: -183.861 Base-Backbone interact. energy: -1.793 local terms energy: -200.833180 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -39.645 flat angles P-C4'-P energy: -36.615 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1138.579561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.579561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.979561 (E_RNA) where: Base-Base interactions energy: -684.854 where: short stacking energy: -262.129 Base-Backbone interact. energy: 0.388 local terms energy: -279.513343 where: bonds (distance) C4'-P energy: -55.152 bonds (distance) P-C4' energy: -54.470 flat angles C4'-P-C4' energy: -60.837 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -76.187 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1106.121418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.121418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.721418 (E_RNA) where: Base-Base interactions energy: -638.854 where: short stacking energy: -251.652 Base-Backbone interact. energy: -1.308 local terms energy: -289.558863 where: bonds (distance) C4'-P energy: -51.512 bonds (distance) P-C4' energy: -54.278 flat angles C4'-P-C4' energy: -59.334 flat angles P-C4'-P energy: -47.597 tors. eta vs tors. theta energy: -76.837 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1103.351435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.351435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.951435 (E_RNA) where: Base-Base interactions energy: -639.808 where: short stacking energy: -271.194 Base-Backbone interact. energy: -1.198 local terms energy: -285.945157 where: bonds (distance) C4'-P energy: -54.800 bonds (distance) P-C4' energy: -56.501 flat angles C4'-P-C4' energy: -51.202 flat angles P-C4'-P energy: -40.964 tors. eta vs tors. theta energy: -82.478 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1044.368805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.368805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.168805 (E_RNA) where: Base-Base interactions energy: -601.774 where: short stacking energy: -229.861 Base-Backbone interact. energy: -1.665 local terms energy: -262.729950 where: bonds (distance) C4'-P energy: -50.367 bonds (distance) P-C4' energy: -54.101 flat angles C4'-P-C4' energy: -56.639 flat angles P-C4'-P energy: -35.842 tors. eta vs tors. theta energy: -65.781 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1034.508647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.508647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.508647 (E_RNA) where: Base-Base interactions energy: -585.261 where: short stacking energy: -221.529 Base-Backbone interact. energy: 0.344 local terms energy: -269.592110 where: bonds (distance) C4'-P energy: -42.621 bonds (distance) P-C4' energy: -57.814 flat angles C4'-P-C4' energy: -58.265 flat angles P-C4'-P energy: -43.082 tors. eta vs tors. theta energy: -67.810 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -965.843755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.843755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.643755 (E_RNA) where: Base-Base interactions energy: -553.525 where: short stacking energy: -204.727 Base-Backbone interact. energy: -0.680 local terms energy: -233.439287 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -53.902 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -57.879 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -929.196648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.196648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.996648 (E_RNA) where: Base-Base interactions energy: -556.259 where: short stacking energy: -212.991 Base-Backbone interact. energy: -2.613 local terms energy: -192.124552 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -50.220 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -951.391218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.391218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.191218 (E_RNA) where: Base-Base interactions energy: -552.670 where: short stacking energy: -211.895 Base-Backbone interact. energy: 1.993 local terms energy: -231.514161 where: bonds (distance) C4'-P energy: -51.127 bonds (distance) P-C4' energy: -40.733 flat angles C4'-P-C4' energy: -51.323 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -58.099 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -933.721789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.721789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.521789 (E_RNA) where: Base-Base interactions energy: -549.686 where: short stacking energy: -209.679 Base-Backbone interact. energy: -0.966 local terms energy: -204.870111 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -34.868 flat angles C4'-P-C4' energy: -39.692 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -61.112 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -868.598428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.598428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.798428 (E_RNA) where: Base-Base interactions energy: -492.980 where: short stacking energy: -191.059 Base-Backbone interact. energy: -1.106 local terms energy: -201.712634 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -38.809 flat angles C4'-P-C4' energy: -45.929 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1140.331709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.331709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.131709 (E_RNA) where: Base-Base interactions energy: -664.877 where: short stacking energy: -271.843 Base-Backbone interact. energy: 1.193 local terms energy: -298.448035 where: bonds (distance) C4'-P energy: -60.007 bonds (distance) P-C4' energy: -59.581 flat angles C4'-P-C4' energy: -69.170 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -76.497 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1103.520661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.520661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.720661 (E_RNA) where: Base-Base interactions energy: -647.847 where: short stacking energy: -261.668 Base-Backbone interact. energy: -1.170 local terms energy: -281.703416 where: bonds (distance) C4'-P energy: -55.205 bonds (distance) P-C4' energy: -50.551 flat angles C4'-P-C4' energy: -59.482 flat angles P-C4'-P energy: -41.322 tors. eta vs tors. theta energy: -75.143 Dist. restrs. and SS energy: -172.800 (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: 299 Temperature: 1.000000 Total energy: -1100.870129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.870129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.870129 (E_RNA) where: Base-Base interactions energy: -661.280 where: short stacking energy: -268.348 Base-Backbone interact. energy: 0.686 local terms energy: -260.276384 where: bonds (distance) C4'-P energy: -46.857 bonds (distance) P-C4' energy: -49.895 flat angles C4'-P-C4' energy: -61.890 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -66.362 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1059.048333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.048333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.048333 (E_RNA) where: Base-Base interactions energy: -615.886 where: short stacking energy: -244.911 Base-Backbone interact. energy: -0.845 local terms energy: -262.317196 where: bonds (distance) C4'-P energy: -56.124 bonds (distance) P-C4' energy: -55.775 flat angles C4'-P-C4' energy: -48.098 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -69.951 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1016.971194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.971194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.771194 (E_RNA) where: Base-Base interactions energy: -584.097 where: short stacking energy: -230.812 Base-Backbone interact. energy: -0.767 local terms energy: -253.907244 where: bonds (distance) C4'-P energy: -58.618 bonds (distance) P-C4' energy: -51.083 flat angles C4'-P-C4' energy: -57.364 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -69.842 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1010.887879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.887879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.687879 (E_RNA) where: Base-Base interactions energy: -587.037 where: short stacking energy: -233.911 Base-Backbone interact. energy: -1.476 local terms energy: -244.174437 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -50.265 flat angles C4'-P-C4' energy: -54.827 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -65.517 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -953.832299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.832299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.432299 (E_RNA) where: Base-Base interactions energy: -567.945 where: short stacking energy: -212.993 Base-Backbone interact. energy: -1.548 local terms energy: -207.939236 where: bonds (distance) C4'-P energy: -45.846 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -52.417 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -982.801186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.801186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.001186 (E_RNA) where: Base-Base interactions energy: -564.752 where: short stacking energy: -222.563 Base-Backbone interact. energy: 0.722 local terms energy: -245.971095 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -52.130 flat angles C4'-P-C4' energy: -49.287 flat angles P-C4'-P energy: -42.125 tors. eta vs tors. theta energy: -65.841 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -948.887099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.887099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.687099 (E_RNA) where: Base-Base interactions energy: -535.726 where: short stacking energy: -214.511 Base-Backbone interact. energy: -0.882 local terms energy: -234.078843 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -53.570 flat angles C4'-P-C4' energy: -52.034 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -62.178 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -911.817999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.817999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.617999 (E_RNA) where: Base-Base interactions energy: -524.152 where: short stacking energy: -205.405 Base-Backbone interact. energy: 1.345 local terms energy: -210.811700 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -59.171 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1130.364977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.364977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.164977 (E_RNA) where: Base-Base interactions energy: -653.867 where: short stacking energy: -274.130 Base-Backbone interact. energy: -0.362 local terms energy: -297.935346 where: bonds (distance) C4'-P energy: -56.308 bonds (distance) P-C4' energy: -52.762 flat angles C4'-P-C4' energy: -65.503 flat angles P-C4'-P energy: -44.407 tors. eta vs tors. theta energy: -78.954 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1115.004084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.004084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.804084 (E_RNA) where: Base-Base interactions energy: -643.985 where: short stacking energy: -266.251 Base-Backbone interact. energy: -0.310 local terms energy: -292.509892 where: bonds (distance) C4'-P energy: -56.277 bonds (distance) P-C4' energy: -52.935 flat angles C4'-P-C4' energy: -61.446 flat angles P-C4'-P energy: -43.054 tors. eta vs tors. theta energy: -78.798 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1107.063370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.063370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.863370 (E_RNA) where: Base-Base interactions energy: -649.379 where: short stacking energy: -264.062 Base-Backbone interact. energy: -1.712 local terms energy: -277.772924 where: bonds (distance) C4'-P energy: -49.157 bonds (distance) P-C4' energy: -54.814 flat angles C4'-P-C4' energy: -62.136 flat angles P-C4'-P energy: -38.048 tors. eta vs tors. theta energy: -73.617 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1035.871125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.871125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.871125 (E_RNA) where: Base-Base interactions energy: -589.149 where: short stacking energy: -227.023 Base-Backbone interact. energy: -0.709 local terms energy: -266.013401 where: bonds (distance) C4'-P energy: -54.430 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -51.323 flat angles P-C4'-P energy: -43.137 tors. eta vs tors. theta energy: -67.608 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1023.103189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.103189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.703189 (E_RNA) where: Base-Base interactions energy: -591.311 where: short stacking energy: -221.716 Base-Backbone interact. energy: -1.532 local terms energy: -253.860346 where: bonds (distance) C4'-P energy: -53.805 bonds (distance) P-C4' energy: -52.196 flat angles C4'-P-C4' energy: -53.917 flat angles P-C4'-P energy: -39.456 tors. eta vs tors. theta energy: -54.486 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1013.204871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.204871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.804871 (E_RNA) where: Base-Base interactions energy: -592.699 where: short stacking energy: -224.838 Base-Backbone interact. energy: 0.204 local terms energy: -244.309959 where: bonds (distance) C4'-P energy: -46.649 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -34.895 tors. eta vs tors. theta energy: -65.416 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1002.354001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.354001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.154001 (E_RNA) where: Base-Base interactions energy: -587.300 where: short stacking energy: -230.335 Base-Backbone interact. energy: 2.129 local terms energy: -238.983089 where: bonds (distance) C4'-P energy: -44.791 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -36.288 tors. eta vs tors. theta energy: -64.228 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -903.071410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.071410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.871410 (E_RNA) where: Base-Base interactions energy: -511.505 where: short stacking energy: -190.047 Base-Backbone interact. energy: -1.769 local terms energy: -211.597541 where: bonds (distance) C4'-P energy: -43.659 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -54.100 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -44.801 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -905.124701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.124701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.924701 (E_RNA) where: Base-Base interactions energy: -515.221 where: short stacking energy: -202.710 Base-Backbone interact. energy: -1.902 local terms energy: -209.801677 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -39.987 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -53.931 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -911.171861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.171861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.771861 (E_RNA) where: Base-Base interactions energy: -546.093 where: short stacking energy: -205.527 Base-Backbone interact. energy: -1.133 local terms energy: -196.546268 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -36.002 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -56.797 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1127.136636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.136636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.936636 (E_RNA) where: Base-Base interactions energy: -663.611 where: short stacking energy: -265.351 Base-Backbone interact. energy: -0.410 local terms energy: -284.915154 where: bonds (distance) C4'-P energy: -59.899 bonds (distance) P-C4' energy: -51.213 flat angles C4'-P-C4' energy: -60.917 flat angles P-C4'-P energy: -38.601 tors. eta vs tors. theta energy: -74.285 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1103.639611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.639611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.639611 (E_RNA) where: Base-Base interactions energy: -635.734 where: short stacking energy: -244.303 Base-Backbone interact. energy: -0.543 local terms energy: -287.361996 where: bonds (distance) C4'-P energy: -50.942 bonds (distance) P-C4' energy: -59.169 flat angles C4'-P-C4' energy: -61.034 flat angles P-C4'-P energy: -41.656 tors. eta vs tors. theta energy: -74.561 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1079.828360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.828360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.428360 (E_RNA) where: Base-Base interactions energy: -629.605 where: short stacking energy: -252.089 Base-Backbone interact. energy: -0.552 local terms energy: -273.270507 where: bonds (distance) C4'-P energy: -54.514 bonds (distance) P-C4' energy: -50.272 flat angles C4'-P-C4' energy: -48.484 flat angles P-C4'-P energy: -44.604 tors. eta vs tors. theta energy: -75.397 Dist. restrs. and SS energy: -176.400 (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: 301 Temperature: 1.050000 Total energy: -1053.341431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.341431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.141431 (E_RNA) where: Base-Base interactions energy: -601.559 where: short stacking energy: -242.238 Base-Backbone interact. energy: -1.262 local terms energy: -272.320404 where: bonds (distance) C4'-P energy: -54.775 bonds (distance) P-C4' energy: -46.091 flat angles C4'-P-C4' energy: -55.428 flat angles P-C4'-P energy: -42.469 tors. eta vs tors. theta energy: -73.558 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1009.961956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.961956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.161956 (E_RNA) where: Base-Base interactions energy: -582.726 where: short stacking energy: -240.883 Base-Backbone interact. energy: 1.327 local terms energy: -255.762433 where: bonds (distance) C4'-P energy: -52.863 bonds (distance) P-C4' energy: -59.359 flat angles C4'-P-C4' energy: -48.699 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -63.360 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1002.791256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.791256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.391256 (E_RNA) where: Base-Base interactions energy: -558.950 where: short stacking energy: -225.312 Base-Backbone interact. energy: 0.147 local terms energy: -267.588209 where: bonds (distance) C4'-P energy: -52.838 bonds (distance) P-C4' energy: -58.038 flat angles C4'-P-C4' energy: -53.083 flat angles P-C4'-P energy: -41.965 tors. eta vs tors. theta energy: -61.663 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1016.680496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.680496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.480496 (E_RNA) where: Base-Base interactions energy: -571.491 where: short stacking energy: -230.800 Base-Backbone interact. energy: -0.578 local terms energy: -266.411311 where: bonds (distance) C4'-P energy: -47.801 bonds (distance) P-C4' energy: -53.536 flat angles C4'-P-C4' energy: -58.920 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -69.658 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -925.217173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.217173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.017173 (E_RNA) where: Base-Base interactions energy: -510.816 where: short stacking energy: -207.052 Base-Backbone interact. energy: -0.591 local terms energy: -235.609552 where: bonds (distance) C4'-P energy: -56.968 bonds (distance) P-C4' energy: -51.243 flat angles C4'-P-C4' energy: -39.153 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -57.562 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -878.739949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.739949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.739949 (E_RNA) where: Base-Base interactions energy: -497.955 where: short stacking energy: -179.705 Base-Backbone interact. energy: 0.274 local terms energy: -210.059069 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -50.200 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -41.946 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -914.937833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.937833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.337833 (E_RNA) where: Base-Base interactions energy: -529.712 where: short stacking energy: -197.759 Base-Backbone interact. energy: -0.723 local terms energy: -209.902708 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -39.608 flat angles P-C4'-P energy: -36.146 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1154.767884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.767884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.567884 (E_RNA) where: Base-Base interactions energy: -664.273 where: short stacking energy: -264.787 Base-Backbone interact. energy: -0.139 local terms energy: -312.156292 where: bonds (distance) C4'-P energy: -51.370 bonds (distance) P-C4' energy: -65.516 flat angles C4'-P-C4' energy: -69.243 flat angles P-C4'-P energy: -47.986 tors. eta vs tors. theta energy: -78.042 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1107.550492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.550492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.350492 (E_RNA) where: Base-Base interactions energy: -644.243 where: short stacking energy: -275.677 Base-Backbone interact. energy: -0.799 local terms energy: -284.309313 where: bonds (distance) C4'-P energy: -50.015 bonds (distance) P-C4' energy: -56.609 flat angles C4'-P-C4' energy: -57.807 flat angles P-C4'-P energy: -44.695 tors. eta vs tors. theta energy: -75.183 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1065.369591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.369591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.369591 (E_RNA) where: Base-Base interactions energy: -615.361 where: short stacking energy: -257.952 Base-Backbone interact. energy: -0.529 local terms energy: -269.478984 where: bonds (distance) C4'-P energy: -53.789 bonds (distance) P-C4' energy: -51.330 flat angles C4'-P-C4' energy: -58.369 flat angles P-C4'-P energy: -37.760 tors. eta vs tors. theta energy: -68.230 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1065.305434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.305434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.505434 (E_RNA) where: Base-Base interactions energy: -620.400 where: short stacking energy: -250.073 Base-Backbone interact. energy: -3.087 local terms energy: -269.018968 where: bonds (distance) C4'-P energy: -49.684 bonds (distance) P-C4' energy: -49.869 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -39.640 tors. eta vs tors. theta energy: -78.019 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1010.518044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.518044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.318044 (E_RNA) where: Base-Base interactions energy: -593.719 where: short stacking energy: -221.615 Base-Backbone interact. energy: 4.167 local terms energy: -242.766557 where: bonds (distance) C4'-P energy: -52.033 bonds (distance) P-C4' energy: -45.154 flat angles C4'-P-C4' energy: -56.571 flat angles P-C4'-P energy: -37.574 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -998.750208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.750208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.550208 (E_RNA) where: Base-Base interactions energy: -567.145 where: short stacking energy: -211.023 Base-Backbone interact. energy: -2.307 local terms energy: -251.097974 where: bonds (distance) C4'-P energy: -54.601 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -58.660 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -53.203 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -994.585069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.585069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.185069 (E_RNA) where: Base-Base interactions energy: -566.890 where: short stacking energy: -229.389 Base-Backbone interact. energy: -0.777 local terms energy: -250.517575 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -55.241 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -69.047 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -945.443603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.443603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.243603 (E_RNA) where: Base-Base interactions energy: -534.724 where: short stacking energy: -206.936 Base-Backbone interact. energy: -0.302 local terms energy: -232.217455 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -51.975 flat angles P-C4'-P energy: -37.288 tors. eta vs tors. theta energy: -63.077 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -912.242866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.242866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.442866 (E_RNA) where: Base-Base interactions energy: -504.670 where: short stacking energy: -188.284 Base-Backbone interact. energy: -0.303 local terms energy: -234.470691 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -54.513 flat angles C4'-P-C4' energy: -47.914 flat angles P-C4'-P energy: -39.685 tors. eta vs tors. theta energy: -52.930 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -882.486186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.486186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.886186 (E_RNA) where: Base-Base interactions energy: -520.108 where: short stacking energy: -192.978 Base-Backbone interact. energy: -1.074 local terms energy: -195.704827 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -40.887 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1154.097917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.097917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.097917 (E_RNA) where: Base-Base interactions energy: -678.385 where: short stacking energy: -274.706 Base-Backbone interact. energy: -0.907 local terms energy: -294.806672 where: bonds (distance) C4'-P energy: -52.090 bonds (distance) P-C4' energy: -60.545 flat angles C4'-P-C4' energy: -63.079 flat angles P-C4'-P energy: -41.497 tors. eta vs tors. theta energy: -77.596 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1102.558157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.558157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.158157 (E_RNA) where: Base-Base interactions energy: -645.075 where: short stacking energy: -251.702 Base-Backbone interact. energy: -1.050 local terms energy: -280.032456 where: bonds (distance) C4'-P energy: -55.273 bonds (distance) P-C4' energy: -56.027 flat angles C4'-P-C4' energy: -60.241 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -75.131 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1059.800074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.800074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.600074 (E_RNA) where: Base-Base interactions energy: -614.202 where: short stacking energy: -252.448 Base-Backbone interact. energy: -0.689 local terms energy: -266.709126 where: bonds (distance) C4'-P energy: -52.205 bonds (distance) P-C4' energy: -53.318 flat angles C4'-P-C4' energy: -54.547 flat angles P-C4'-P energy: -38.030 tors. eta vs tors. theta energy: -68.609 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1048.688480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.688480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.488480 (E_RNA) where: Base-Base interactions energy: -586.763 where: short stacking energy: -241.868 Base-Backbone interact. energy: 1.882 local terms energy: -285.607416 where: bonds (distance) C4'-P energy: -60.745 bonds (distance) P-C4' energy: -55.766 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -42.504 tors. eta vs tors. theta energy: -75.191 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1044.047299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.047299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.647299 (E_RNA) where: Base-Base interactions energy: -618.663 where: short stacking energy: -228.229 Base-Backbone interact. energy: 2.304 local terms energy: -251.287935 where: bonds (distance) C4'-P energy: -54.314 bonds (distance) P-C4' energy: -49.003 flat angles C4'-P-C4' energy: -59.089 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -57.342 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1001.051555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.051555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.651555 (E_RNA) where: Base-Base interactions energy: -556.957 where: short stacking energy: -227.239 Base-Backbone interact. energy: -0.336 local terms energy: -267.358157 where: bonds (distance) C4'-P energy: -50.138 bonds (distance) P-C4' energy: -53.853 flat angles C4'-P-C4' energy: -58.714 flat angles P-C4'-P energy: -36.597 tors. eta vs tors. theta energy: -68.056 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -963.014652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.014652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.214652 (E_RNA) where: Base-Base interactions energy: -554.614 where: short stacking energy: -211.866 Base-Backbone interact. energy: -1.245 local terms energy: -234.355433 where: bonds (distance) C4'-P energy: -47.503 bonds (distance) P-C4' energy: -52.763 flat angles C4'-P-C4' energy: -53.422 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -56.793 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -974.774257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.774257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.374257 (E_RNA) where: Base-Base interactions energy: -562.178 where: short stacking energy: -219.140 Base-Backbone interact. energy: 1.343 local terms energy: -237.539382 where: bonds (distance) C4'-P energy: -56.873 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -52.048 flat angles P-C4'-P energy: -41.613 tors. eta vs tors. theta energy: -54.279 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -951.214778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.214778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.814778 (E_RNA) where: Base-Base interactions energy: -546.756 where: short stacking energy: -228.157 Base-Backbone interact. energy: -1.041 local terms energy: -227.017940 where: bonds (distance) C4'-P energy: -36.070 bonds (distance) P-C4' energy: -50.965 flat angles C4'-P-C4' energy: -49.647 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -62.160 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -857.213359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.213359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.013359 (E_RNA) where: Base-Base interactions energy: -482.934 where: short stacking energy: -183.123 Base-Backbone interact. energy: -2.019 local terms energy: -203.060123 where: bonds (distance) C4'-P energy: -45.973 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -44.336 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1144.444088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.444088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.044088 (E_RNA) where: Base-Base interactions energy: -680.186 where: short stacking energy: -275.238 Base-Backbone interact. energy: -0.367 local terms energy: -287.491904 where: bonds (distance) C4'-P energy: -53.526 bonds (distance) P-C4' energy: -62.052 flat angles C4'-P-C4' energy: -58.937 flat angles P-C4'-P energy: -38.550 tors. eta vs tors. theta energy: -74.427 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1113.911481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.911481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.711481 (E_RNA) where: Base-Base interactions energy: -667.156 where: short stacking energy: -257.322 Base-Backbone interact. energy: 0.773 local terms energy: -269.327938 where: bonds (distance) C4'-P energy: -58.377 bonds (distance) P-C4' energy: -52.646 flat angles C4'-P-C4' energy: -60.301 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -63.512 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1079.738203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.738203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.738203 (E_RNA) where: Base-Base interactions energy: -636.648 where: short stacking energy: -257.578 Base-Backbone interact. energy: 0.433 local terms energy: -263.523778 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -45.347 flat angles C4'-P-C4' energy: -58.583 flat angles P-C4'-P energy: -44.371 tors. eta vs tors. theta energy: -69.106 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1031.504922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.504922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.504922 (E_RNA) where: Base-Base interactions energy: -603.573 where: short stacking energy: -240.549 Base-Backbone interact. energy: 0.966 local terms energy: -248.897729 where: bonds (distance) C4'-P energy: -46.717 bonds (distance) P-C4' energy: -48.418 flat angles C4'-P-C4' energy: -51.311 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -69.047 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1021.370837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.370837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.370837 (E_RNA) where: Base-Base interactions energy: -581.796 where: short stacking energy: -246.387 Base-Backbone interact. energy: -1.620 local terms energy: -257.954465 where: bonds (distance) C4'-P energy: -52.022 bonds (distance) P-C4' energy: -49.602 flat angles C4'-P-C4' energy: -53.081 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -72.992 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -974.926063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.926063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.926063 (E_RNA) where: Base-Base interactions energy: -522.927 where: short stacking energy: -205.934 Base-Backbone interact. energy: 0.375 local terms energy: -272.373903 where: bonds (distance) C4'-P energy: -50.440 bonds (distance) P-C4' energy: -57.200 flat angles C4'-P-C4' energy: -58.708 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -71.883 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -969.863396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.863396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.863396 (E_RNA) where: Base-Base interactions energy: -572.277 where: short stacking energy: -215.001 Base-Backbone interact. energy: -0.390 local terms energy: -217.196681 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -55.185 flat angles C4'-P-C4' energy: -39.887 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -59.747 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -934.416861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.416861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.416861 (E_RNA) where: Base-Base interactions energy: -548.016 where: short stacking energy: -194.260 Base-Backbone interact. energy: -0.855 local terms energy: -205.546553 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -39.842 flat angles C4'-P-C4' energy: -50.711 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -55.044 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -929.196729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.196729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.396729 (E_RNA) where: Base-Base interactions energy: -542.203 where: short stacking energy: -194.210 Base-Backbone interact. energy: 0.623 local terms energy: -214.817112 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -37.794 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -59.247 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -839.914366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.914366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.514366 (E_RNA) where: Base-Base interactions energy: -461.750 where: short stacking energy: -169.493 Base-Backbone interact. energy: 0.425 local terms energy: -211.189529 where: bonds (distance) C4'-P energy: -42.412 bonds (distance) P-C4' energy: -46.447 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -43.598 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1160.860434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.860434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.660434 (E_RNA) where: Base-Base interactions energy: -691.751 where: short stacking energy: -273.451 Base-Backbone interact. energy: -2.467 local terms energy: -288.441825 where: bonds (distance) C4'-P energy: -61.339 bonds (distance) P-C4' energy: -49.133 flat angles C4'-P-C4' energy: -57.609 flat angles P-C4'-P energy: -45.151 tors. eta vs tors. theta energy: -75.211 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1109.414627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.414627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.814627 (E_RNA) where: Base-Base interactions energy: -651.530 where: short stacking energy: -266.872 Base-Backbone interact. energy: -1.427 local terms energy: -281.857613 where: bonds (distance) C4'-P energy: -54.309 bonds (distance) P-C4' energy: -59.948 flat angles C4'-P-C4' energy: -60.540 flat angles P-C4'-P energy: -38.996 tors. eta vs tors. theta energy: -68.064 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1112.426814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.426814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.426814 (E_RNA) where: Base-Base interactions energy: -672.403 where: short stacking energy: -273.839 Base-Backbone interact. energy: -0.586 local terms energy: -259.437306 where: bonds (distance) C4'-P energy: -52.293 bonds (distance) P-C4' energy: -50.021 flat angles C4'-P-C4' energy: -53.455 flat angles P-C4'-P energy: -36.095 tors. eta vs tors. theta energy: -67.573 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1026.739932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.739932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.539932 (E_RNA) where: Base-Base interactions energy: -594.844 where: short stacking energy: -232.308 Base-Backbone interact. energy: -1.721 local terms energy: -251.974679 where: bonds (distance) C4'-P energy: -49.229 bonds (distance) P-C4' energy: -49.781 flat angles C4'-P-C4' energy: -55.042 flat angles P-C4'-P energy: -35.804 tors. eta vs tors. theta energy: -62.119 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1021.227094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.227094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.227094 (E_RNA) where: Base-Base interactions energy: -593.508 where: short stacking energy: -239.474 Base-Backbone interact. energy: 1.074 local terms energy: -248.793180 where: bonds (distance) C4'-P energy: -47.652 bonds (distance) P-C4' energy: -49.270 flat angles C4'-P-C4' energy: -53.446 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -71.966 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1011.530508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.530508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.730508 (E_RNA) where: Base-Base interactions energy: -584.821 where: short stacking energy: -238.474 Base-Backbone interact. energy: 0.609 local terms energy: -254.518897 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -55.075 flat angles C4'-P-C4' energy: -55.306 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -66.423 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -938.174996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.174996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.574996 (E_RNA) where: Base-Base interactions energy: -542.573 where: short stacking energy: -209.733 Base-Backbone interact. energy: 0.019 local terms energy: -221.020724 where: bonds (distance) C4'-P energy: -48.008 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -52.922 Dist. restrs. and SS energy: -174.600 (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: 305 Temperature: 1.250000 Total energy: -957.630581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.630581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.430581 (E_RNA) where: Base-Base interactions energy: -532.072 where: short stacking energy: -202.838 Base-Backbone interact. energy: -0.442 local terms energy: -246.916520 where: bonds (distance) C4'-P energy: -49.493 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -54.462 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -66.460 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -916.466391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.466391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.266391 (E_RNA) where: Base-Base interactions energy: -516.770 where: short stacking energy: -186.862 Base-Backbone interact. energy: 0.544 local terms energy: -222.040931 where: bonds (distance) C4'-P energy: -51.111 bonds (distance) P-C4' energy: -40.870 flat angles C4'-P-C4' energy: -50.141 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -835.500668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.500668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.300668 (E_RNA) where: Base-Base interactions energy: -466.393 where: short stacking energy: -173.791 Base-Backbone interact. energy: -0.235 local terms energy: -208.672682 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -49.050 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1122.255711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.255711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.255711 (E_RNA) where: Base-Base interactions energy: -653.480 where: short stacking energy: -253.275 Base-Backbone interact. energy: -0.270 local terms energy: -288.505555 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -61.274 flat angles C4'-P-C4' energy: -62.937 flat angles P-C4'-P energy: -45.442 tors. eta vs tors. theta energy: -71.538 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1126.725935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.725935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.525935 (E_RNA) where: Base-Base interactions energy: -653.923 where: short stacking energy: -265.753 Base-Backbone interact. energy: -0.982 local terms energy: -293.621155 where: bonds (distance) C4'-P energy: -54.334 bonds (distance) P-C4' energy: -57.125 flat angles C4'-P-C4' energy: -59.580 flat angles P-C4'-P energy: -43.790 tors. eta vs tors. theta energy: -78.792 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1098.980160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.980160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.780160 (E_RNA) where: Base-Base interactions energy: -649.344 where: short stacking energy: -243.183 Base-Backbone interact. energy: -0.383 local terms energy: -271.052812 where: bonds (distance) C4'-P energy: -52.024 bonds (distance) P-C4' energy: -59.287 flat angles C4'-P-C4' energy: -59.457 flat angles P-C4'-P energy: -33.465 tors. eta vs tors. theta energy: -66.820 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1051.541704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.541704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.141704 (E_RNA) where: Base-Base interactions energy: -611.672 where: short stacking energy: -246.498 Base-Backbone interact. energy: 0.253 local terms energy: -263.723012 where: bonds (distance) C4'-P energy: -51.462 bonds (distance) P-C4' energy: -53.357 flat angles C4'-P-C4' energy: -59.482 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -64.615 Dist. restrs. and SS energy: -176.400 (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: 306 Temperature: 1.100000 Total energy: -1045.055023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.055023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.655023 (E_RNA) where: Base-Base interactions energy: -632.126 where: short stacking energy: -252.420 Base-Backbone interact. energy: -1.233 local terms energy: -235.296478 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -47.143 flat angles C4'-P-C4' energy: -58.275 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -64.139 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1028.064601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.064601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.464601 (E_RNA) where: Base-Base interactions energy: -606.328 where: short stacking energy: -239.384 Base-Backbone interact. energy: -0.735 local terms energy: -246.401817 where: bonds (distance) C4'-P energy: -46.290 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -54.026 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -62.513 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -965.218794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.218794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.618794 (E_RNA) where: Base-Base interactions energy: -550.390 where: short stacking energy: -208.046 Base-Backbone interact. energy: 3.042 local terms energy: -243.270274 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -52.427 flat angles P-C4'-P energy: -40.828 tors. eta vs tors. theta energy: -62.881 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -933.480731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.480731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.080731 (E_RNA) where: Base-Base interactions energy: -514.971 where: short stacking energy: -212.131 Base-Backbone interact. energy: -2.170 local terms energy: -248.939508 where: bonds (distance) C4'-P energy: -48.394 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -47.759 flat angles P-C4'-P energy: -41.801 tors. eta vs tors. theta energy: -62.546 Dist. restrs. and SS energy: -167.400 (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: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -932.498967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.498967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.898967 (E_RNA) where: Base-Base interactions energy: -530.565 where: short stacking energy: -223.746 Base-Backbone interact. energy: -1.110 local terms energy: -226.224127 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -42.047 flat angles P-C4'-P energy: -38.492 tors. eta vs tors. theta energy: -56.600 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -821.646353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.646353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.246353 (E_RNA) where: Base-Base interactions energy: -458.837 where: short stacking energy: -163.881 Base-Backbone interact. energy: 1.539 local terms energy: -196.948347 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -37.933 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1139.016900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.016900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.016900 (E_RNA) where: Base-Base interactions energy: -674.547 where: short stacking energy: -263.139 Base-Backbone interact. energy: -1.839 local terms energy: -282.630125 where: bonds (distance) C4'-P energy: -51.552 bonds (distance) P-C4' energy: -54.644 flat angles C4'-P-C4' energy: -60.707 flat angles P-C4'-P energy: -39.960 tors. eta vs tors. theta energy: -75.767 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1104.260536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.260536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.260536 (E_RNA) where: Base-Base interactions energy: -642.284 where: short stacking energy: -266.290 Base-Backbone interact. energy: 0.655 local terms energy: -282.631321 where: bonds (distance) C4'-P energy: -51.967 bonds (distance) P-C4' energy: -55.517 flat angles C4'-P-C4' energy: -54.906 flat angles P-C4'-P energy: -43.741 tors. eta vs tors. theta energy: -76.501 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1105.111942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.111942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.111942 (E_RNA) where: Base-Base interactions energy: -644.145 where: short stacking energy: -269.060 Base-Backbone interact. energy: -1.080 local terms energy: -279.886545 where: bonds (distance) C4'-P energy: -51.874 bonds (distance) P-C4' energy: -55.569 flat angles C4'-P-C4' energy: -57.467 flat angles P-C4'-P energy: -39.575 tors. eta vs tors. theta energy: -75.400 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1067.119708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.119708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.719708 (E_RNA) where: Base-Base interactions energy: -609.427 where: short stacking energy: -239.719 Base-Backbone interact. energy: -0.762 local terms energy: -280.530995 where: bonds (distance) C4'-P energy: -55.872 bonds (distance) P-C4' energy: -53.320 flat angles C4'-P-C4' energy: -57.035 flat angles P-C4'-P energy: -38.678 tors. eta vs tors. theta energy: -75.625 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1027.564671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.564671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.964671 (E_RNA) where: Base-Base interactions energy: -576.543 where: short stacking energy: -232.053 Base-Backbone interact. energy: -0.963 local terms energy: -275.457832 where: bonds (distance) C4'-P energy: -54.593 bonds (distance) P-C4' energy: -59.612 flat angles C4'-P-C4' energy: -55.558 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -71.794 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -983.211348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.211348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.011348 (E_RNA) where: Base-Base interactions energy: -565.612 where: short stacking energy: -221.191 Base-Backbone interact. energy: 3.064 local terms energy: -242.463468 where: bonds (distance) C4'-P energy: -50.174 bonds (distance) P-C4' energy: -57.593 flat angles C4'-P-C4' energy: -41.334 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -64.917 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1012.355565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.355565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.355565 (E_RNA) where: Base-Base interactions energy: -598.983 where: short stacking energy: -235.403 Base-Backbone interact. energy: -0.872 local terms energy: -241.500923 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -49.156 flat angles C4'-P-C4' energy: -54.318 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -65.419 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -955.339123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.339123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.939123 (E_RNA) where: Base-Base interactions energy: -553.979 where: short stacking energy: -211.092 Base-Backbone interact. energy: -0.554 local terms energy: -224.406132 where: bonds (distance) C4'-P energy: -50.941 bonds (distance) P-C4' energy: -46.373 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -53.145 Dist. restrs. and SS energy: -176.400 (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: 307 Temperature: 1.300000 Total energy: -901.421875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.421875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.421875 (E_RNA) where: Base-Base interactions energy: -511.552 where: short stacking energy: -194.740 Base-Backbone interact. energy: -1.278 local terms energy: -208.591464 where: bonds (distance) C4'-P energy: -42.208 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -46.492 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -835.880218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.880218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.480218 (E_RNA) where: Base-Base interactions energy: -483.340 where: short stacking energy: -171.750 Base-Backbone interact. energy: -1.595 local terms energy: -183.545392 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -36.574 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1128.377905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.377905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.177905 (E_RNA) where: Base-Base interactions energy: -662.514 where: short stacking energy: -267.934 Base-Backbone interact. energy: -1.533 local terms energy: -286.130858 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -59.663 flat angles C4'-P-C4' energy: -60.940 flat angles P-C4'-P energy: -43.317 tors. eta vs tors. theta energy: -77.380 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1103.683706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.683706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.683706 (E_RNA) where: Base-Base interactions energy: -650.618 where: short stacking energy: -257.886 Base-Backbone interact. energy: -1.534 local terms energy: -271.532129 where: bonds (distance) C4'-P energy: -48.800 bonds (distance) P-C4' energy: -51.113 flat angles C4'-P-C4' energy: -57.947 flat angles P-C4'-P energy: -44.108 tors. eta vs tors. theta energy: -69.564 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1105.603426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.603426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.003426 (E_RNA) where: Base-Base interactions energy: -663.242 where: short stacking energy: -267.672 Base-Backbone interact. energy: -1.066 local terms energy: -266.694994 where: bonds (distance) C4'-P energy: -48.192 bonds (distance) P-C4' energy: -56.042 flat angles C4'-P-C4' energy: -57.330 flat angles P-C4'-P energy: -34.418 tors. eta vs tors. theta energy: -70.713 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1046.991963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.991963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.591963 (E_RNA) where: Base-Base interactions energy: -603.116 where: short stacking energy: -236.832 Base-Backbone interact. energy: 0.370 local terms energy: -267.846498 where: bonds (distance) C4'-P energy: -55.763 bonds (distance) P-C4' energy: -51.081 flat angles C4'-P-C4' energy: -56.601 flat angles P-C4'-P energy: -37.726 tors. eta vs tors. theta energy: -66.676 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -996.621759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.621759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.421759 (E_RNA) where: Base-Base interactions energy: -566.381 where: short stacking energy: -214.234 Base-Backbone interact. energy: -1.620 local terms energy: -250.420959 where: bonds (distance) C4'-P energy: -47.592 bonds (distance) P-C4' energy: -54.466 flat angles C4'-P-C4' energy: -55.552 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -62.199 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -971.882541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.882541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.882541 (E_RNA) where: Base-Base interactions energy: -546.763 where: short stacking energy: -205.814 Base-Backbone interact. energy: -1.556 local terms energy: -243.562814 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -50.181 flat angles C4'-P-C4' energy: -48.551 flat angles P-C4'-P energy: -41.754 tors. eta vs tors. theta energy: -61.723 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -996.842824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.842824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.442824 (E_RNA) where: Base-Base interactions energy: -571.061 where: short stacking energy: -229.903 Base-Backbone interact. energy: -0.900 local terms energy: -248.481995 where: bonds (distance) C4'-P energy: -48.491 bonds (distance) P-C4' energy: -53.775 flat angles C4'-P-C4' energy: -46.696 flat angles P-C4'-P energy: -34.769 tors. eta vs tors. theta energy: -64.751 Dist. restrs. and SS energy: -176.400 (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: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -961.924336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.924336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.524336 (E_RNA) where: Base-Base interactions energy: -544.472 where: short stacking energy: -220.312 Base-Backbone interact. energy: -0.936 local terms energy: -240.116678 where: bonds (distance) C4'-P energy: -48.144 bonds (distance) P-C4' energy: -48.892 flat angles C4'-P-C4' energy: -50.206 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -62.279 Dist. restrs. and SS energy: -176.400 (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: 308 Temperature: 1.300000 Total energy: -950.273356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.273356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.073356 (E_RNA) where: Base-Base interactions energy: -560.103 where: short stacking energy: -210.099 Base-Backbone interact. energy: 2.761 local terms energy: -214.731341 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -55.453 flat angles P-C4'-P energy: -36.524 tors. eta vs tors. theta energy: -53.264 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -772.447248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.447248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.247248 (E_RNA) where: Base-Base interactions energy: -422.341 where: short stacking energy: -148.671 Base-Backbone interact. energy: -2.978 local terms energy: -195.928805 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -51.118 flat angles C4'-P-C4' energy: -43.015 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -28.971 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1146.438149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.438149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.438149 (E_RNA) where: Base-Base interactions energy: -662.674 where: short stacking energy: -268.055 Base-Backbone interact. energy: 1.196 local terms energy: -304.959708 where: bonds (distance) C4'-P energy: -62.006 bonds (distance) P-C4' energy: -60.271 flat angles C4'-P-C4' energy: -54.356 flat angles P-C4'-P energy: -46.785 tors. eta vs tors. theta energy: -81.543 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1128.750187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.750187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.350187 (E_RNA) where: Base-Base interactions energy: -680.521 where: short stacking energy: -274.923 Base-Backbone interact. energy: -0.748 local terms energy: -271.080824 where: bonds (distance) C4'-P energy: -51.678 bonds (distance) P-C4' energy: -50.877 flat angles C4'-P-C4' energy: -54.248 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -76.272 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1092.419006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.419006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.819006 (E_RNA) where: Base-Base interactions energy: -630.666 where: short stacking energy: -258.173 Base-Backbone interact. energy: 0.584 local terms energy: -287.737353 where: bonds (distance) C4'-P energy: -53.018 bonds (distance) P-C4' energy: -54.310 flat angles C4'-P-C4' energy: -65.606 flat angles P-C4'-P energy: -41.740 tors. eta vs tors. theta energy: -73.064 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1076.038853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.038853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.838853 (E_RNA) where: Base-Base interactions energy: -637.485 where: short stacking energy: -253.436 Base-Backbone interact. energy: -0.744 local terms energy: -259.609923 where: bonds (distance) C4'-P energy: -46.839 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -54.721 flat angles P-C4'-P energy: -35.806 tors. eta vs tors. theta energy: -73.544 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1022.883642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.883642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.483642 (E_RNA) where: Base-Base interactions energy: -585.925 where: short stacking energy: -239.937 Base-Backbone interact. energy: 2.476 local terms energy: -263.034434 where: bonds (distance) C4'-P energy: -49.532 bonds (distance) P-C4' energy: -50.240 flat angles C4'-P-C4' energy: -56.401 flat angles P-C4'-P energy: -41.541 tors. eta vs tors. theta energy: -65.320 Dist. restrs. and SS energy: -176.400 (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: 309 Temperature: 1.150000 Total energy: -974.299017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.299017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.299017 (E_RNA) where: Base-Base interactions energy: -544.185 where: short stacking energy: -214.593 Base-Backbone interact. energy: -0.418 local terms energy: -258.695434 where: bonds (distance) C4'-P energy: -52.638 bonds (distance) P-C4' energy: -53.899 flat angles C4'-P-C4' energy: -59.266 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -57.252 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -969.623321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.623321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.223321 (E_RNA) where: Base-Base interactions energy: -555.742 where: short stacking energy: -214.261 Base-Backbone interact. energy: 0.798 local terms energy: -238.279384 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -57.223 flat angles C4'-P-C4' energy: -54.418 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -57.230 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -966.346679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.346679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.146679 (E_RNA) where: Base-Base interactions energy: -547.225 where: short stacking energy: -212.637 Base-Backbone interact. energy: -0.498 local terms energy: -240.423453 where: bonds (distance) C4'-P energy: -46.822 bonds (distance) P-C4' energy: -41.041 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -37.915 tors. eta vs tors. theta energy: -66.359 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -939.355090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.355090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.155090 (E_RNA) where: Base-Base interactions energy: -536.472 where: short stacking energy: -205.929 Base-Backbone interact. energy: 0.491 local terms energy: -225.174517 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -53.035 flat angles C4'-P-C4' energy: -53.531 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -781.221049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.221049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.621049 (E_RNA) where: Base-Base interactions energy: -420.992 where: short stacking energy: -148.406 Base-Backbone interact. energy: 0.905 local terms energy: -204.534295 where: bonds (distance) C4'-P energy: -49.033 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -52.811 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1152.614142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.614142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.414142 (E_RNA) where: Base-Base interactions energy: -687.341 where: short stacking energy: -279.022 Base-Backbone interact. energy: -0.244 local terms energy: -286.829220 where: bonds (distance) C4'-P energy: -57.375 bonds (distance) P-C4' energy: -45.602 flat angles C4'-P-C4' energy: -61.487 flat angles P-C4'-P energy: -39.226 tors. eta vs tors. theta energy: -83.139 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1118.435420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.435420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.435420 (E_RNA) where: Base-Base interactions energy: -654.539 where: short stacking energy: -276.863 Base-Backbone interact. energy: -0.776 local terms energy: -283.119984 where: bonds (distance) C4'-P energy: -50.957 bonds (distance) P-C4' energy: -54.139 flat angles C4'-P-C4' energy: -61.310 flat angles P-C4'-P energy: -39.597 tors. eta vs tors. theta energy: -77.117 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1082.311683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.311683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.111683 (E_RNA) where: Base-Base interactions energy: -636.906 where: short stacking energy: -252.988 Base-Backbone interact. energy: -1.863 local terms energy: -265.343297 where: bonds (distance) C4'-P energy: -55.233 bonds (distance) P-C4' energy: -47.380 flat angles C4'-P-C4' energy: -58.456 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -75.708 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1053.215270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.215270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.215270 (E_RNA) where: Base-Base interactions energy: -624.197 where: short stacking energy: -242.286 Base-Backbone interact. energy: 0.003 local terms energy: -249.020668 where: bonds (distance) C4'-P energy: -49.278 bonds (distance) P-C4' energy: -49.258 flat angles C4'-P-C4' energy: -48.853 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -70.587 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1005.680933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.680933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.480933 (E_RNA) where: Base-Base interactions energy: -564.667 where: short stacking energy: -210.404 Base-Backbone interact. energy: 0.054 local terms energy: -262.867636 where: bonds (distance) C4'-P energy: -55.951 bonds (distance) P-C4' energy: -51.170 flat angles C4'-P-C4' energy: -49.535 flat angles P-C4'-P energy: -42.022 tors. eta vs tors. theta energy: -64.190 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1003.430896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.430896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.630896 (E_RNA) where: Base-Base interactions energy: -582.841 where: short stacking energy: -219.788 Base-Backbone interact. energy: 0.833 local terms energy: -257.622312 where: bonds (distance) C4'-P energy: -55.009 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -60.721 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -70.433 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -998.871026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.871026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.471026 (E_RNA) where: Base-Base interactions energy: -557.939 where: short stacking energy: -219.739 Base-Backbone interact. energy: -1.873 local terms energy: -262.658554 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -52.045 flat angles C4'-P-C4' energy: -49.868 flat angles P-C4'-P energy: -48.954 tors. eta vs tors. theta energy: -67.341 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -984.879966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.879966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.079966 (E_RNA) where: Base-Base interactions energy: -572.710 where: short stacking energy: -208.997 Base-Backbone interact. energy: -1.264 local terms energy: -238.106153 where: bonds (distance) C4'-P energy: -48.708 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -49.213 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -68.037 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -953.148269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.148269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.948269 (E_RNA) where: Base-Base interactions energy: -529.576 where: short stacking energy: -212.188 Base-Backbone interact. energy: 0.341 local terms energy: -245.713233 where: bonds (distance) C4'-P energy: -58.239 bonds (distance) P-C4' energy: -53.018 flat angles C4'-P-C4' energy: -46.181 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -59.203 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -809.708920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.708920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.108920 (E_RNA) where: Base-Base interactions energy: -457.045 where: short stacking energy: -165.738 Base-Backbone interact. energy: -0.978 local terms energy: -186.085302 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -38.448 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -27.212 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1152.865158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.865158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.865158 (E_RNA) where: Base-Base interactions energy: -676.082 where: short stacking energy: -284.578 Base-Backbone interact. energy: 0.044 local terms energy: -296.827110 where: bonds (distance) C4'-P energy: -54.924 bonds (distance) P-C4' energy: -52.403 flat angles C4'-P-C4' energy: -62.862 flat angles P-C4'-P energy: -43.947 tors. eta vs tors. theta energy: -82.691 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1106.280179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.280179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.080179 (E_RNA) where: Base-Base interactions energy: -633.645 where: short stacking energy: -262.696 Base-Backbone interact. energy: -1.129 local terms energy: -293.306806 where: bonds (distance) C4'-P energy: -54.929 bonds (distance) P-C4' energy: -58.011 flat angles C4'-P-C4' energy: -57.757 flat angles P-C4'-P energy: -46.205 tors. eta vs tors. theta energy: -76.405 Dist. restrs. and SS energy: -178.200 (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: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1070.898014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.898014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.898014 (E_RNA) where: Base-Base interactions energy: -623.826 where: short stacking energy: -255.700 Base-Backbone interact. energy: 5.267 local terms energy: -272.339057 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -54.259 flat angles C4'-P-C4' energy: -54.752 flat angles P-C4'-P energy: -36.214 tors. eta vs tors. theta energy: -82.192 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1084.473696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.473696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.473696 (E_RNA) where: Base-Base interactions energy: -627.378 where: short stacking energy: -253.305 Base-Backbone interact. energy: -0.656 local terms energy: -276.439663 where: bonds (distance) C4'-P energy: -53.339 bonds (distance) P-C4' energy: -51.370 flat angles C4'-P-C4' energy: -52.243 flat angles P-C4'-P energy: -43.983 tors. eta vs tors. theta energy: -75.505 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -997.408805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.408805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.808805 (E_RNA) where: Base-Base interactions energy: -560.844 where: short stacking energy: -227.317 Base-Backbone interact. energy: -1.943 local terms energy: -260.021505 where: bonds (distance) C4'-P energy: -46.027 bonds (distance) P-C4' energy: -57.209 flat angles C4'-P-C4' energy: -53.898 flat angles P-C4'-P energy: -38.422 tors. eta vs tors. theta energy: -64.465 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1013.173828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.173828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.573828 (E_RNA) where: Base-Base interactions energy: -579.387 where: short stacking energy: -225.470 Base-Backbone interact. energy: -1.397 local terms energy: -257.789940 where: bonds (distance) C4'-P energy: -54.572 bonds (distance) P-C4' energy: -48.642 flat angles C4'-P-C4' energy: -43.792 flat angles P-C4'-P energy: -40.567 tors. eta vs tors. theta energy: -70.217 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -989.191727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.191727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.991727 (E_RNA) where: Base-Base interactions energy: -578.167 where: short stacking energy: -237.845 Base-Backbone interact. energy: 1.235 local terms energy: -234.059291 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -64.915 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -67.853 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -923.508342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.508342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.108342 (E_RNA) where: Base-Base interactions energy: -534.946 where: short stacking energy: -184.428 Base-Backbone interact. energy: -0.557 local terms energy: -211.605572 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -47.322 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -47.329 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -925.676402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.676402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.276402 (E_RNA) where: Base-Base interactions energy: -529.636 where: short stacking energy: -208.553 Base-Backbone interact. energy: 1.075 local terms energy: -220.715020 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -50.348 flat angles P-C4'-P energy: -37.805 tors. eta vs tors. theta energy: -61.165 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -842.184723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.184723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.584723 (E_RNA) where: Base-Base interactions energy: -480.045 where: short stacking energy: -174.580 Base-Backbone interact. energy: 2.813 local terms energy: -190.352611 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -48.951 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1138.429669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.429669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.229669 (E_RNA) where: Base-Base interactions energy: -681.193 where: short stacking energy: -273.175 Base-Backbone interact. energy: -0.809 local terms energy: -278.226990 where: bonds (distance) C4'-P energy: -53.505 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -64.207 flat angles P-C4'-P energy: -38.665 tors. eta vs tors. theta energy: -79.762 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1099.326604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.326604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.326604 (E_RNA) where: Base-Base interactions energy: -636.724 where: short stacking energy: -266.923 Base-Backbone interact. energy: 0.314 local terms energy: -282.916436 where: bonds (distance) C4'-P energy: -51.908 bonds (distance) P-C4' energy: -52.819 flat angles C4'-P-C4' energy: -54.265 flat angles P-C4'-P energy: -42.874 tors. eta vs tors. theta energy: -81.051 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1091.282629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.282629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.882629 (E_RNA) where: Base-Base interactions energy: -620.114 where: short stacking energy: -259.203 Base-Backbone interact. energy: -1.506 local terms energy: -293.262166 where: bonds (distance) C4'-P energy: -56.183 bonds (distance) P-C4' energy: -52.822 flat angles C4'-P-C4' energy: -64.772 flat angles P-C4'-P energy: -38.713 tors. eta vs tors. theta energy: -80.772 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1064.621327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.621327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.221327 (E_RNA) where: Base-Base interactions energy: -621.788 where: short stacking energy: -260.446 Base-Backbone interact. energy: 0.649 local terms energy: -267.082345 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -51.314 flat angles C4'-P-C4' energy: -59.513 flat angles P-C4'-P energy: -36.820 tors. eta vs tors. theta energy: -75.007 Dist. restrs. and SS energy: -176.400 (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: 312 Temperature: 1.100000 Total energy: -988.557905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.557905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.357905 (E_RNA) where: Base-Base interactions energy: -559.673 where: short stacking energy: -226.762 Base-Backbone interact. energy: 0.101 local terms energy: -250.784981 where: bonds (distance) C4'-P energy: -59.097 bonds (distance) P-C4' energy: -50.762 flat angles C4'-P-C4' energy: -39.602 flat angles P-C4'-P energy: -39.763 tors. eta vs tors. theta energy: -61.561 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1001.950928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.950928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.750928 (E_RNA) where: Base-Base interactions energy: -564.461 where: short stacking energy: -226.967 Base-Backbone interact. energy: -0.602 local terms energy: -258.687877 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -56.588 flat angles C4'-P-C4' energy: -54.930 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -65.310 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -958.559436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.559436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.559436 (E_RNA) where: Base-Base interactions energy: -535.432 where: short stacking energy: -202.892 Base-Backbone interact. energy: -0.859 local terms energy: -242.268407 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -52.858 flat angles C4'-P-C4' energy: -54.931 flat angles P-C4'-P energy: -35.893 tors. eta vs tors. theta energy: -58.593 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -968.061781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.061781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.261781 (E_RNA) where: Base-Base interactions energy: -550.530 where: short stacking energy: -211.147 Base-Backbone interact. energy: -0.340 local terms energy: -244.392269 where: bonds (distance) C4'-P energy: -39.735 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -58.136 flat angles P-C4'-P energy: -35.447 tors. eta vs tors. theta energy: -64.181 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -906.838450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.838450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.438450 (E_RNA) where: Base-Base interactions energy: -500.446 where: short stacking energy: -200.896 Base-Backbone interact. energy: -1.819 local terms energy: -228.173700 where: bonds (distance) C4'-P energy: -52.656 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -47.953 flat angles P-C4'-P energy: -40.941 tors. eta vs tors. theta energy: -53.999 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -818.422914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.422914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.022914 (E_RNA) where: Base-Base interactions energy: -445.095 where: short stacking energy: -162.772 Base-Backbone interact. energy: 2.368 local terms energy: -208.296257 where: bonds (distance) C4'-P energy: -48.986 bonds (distance) P-C4' energy: -51.283 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -41.823 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1142.928077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.928077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.928077 (E_RNA) where: Base-Base interactions energy: -672.935 where: short stacking energy: -270.160 Base-Backbone interact. energy: -0.385 local terms energy: -289.607586 where: bonds (distance) C4'-P energy: -59.160 bonds (distance) P-C4' energy: -51.158 flat angles C4'-P-C4' energy: -60.822 flat angles P-C4'-P energy: -41.468 tors. eta vs tors. theta energy: -77.000 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1118.054648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.054648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.054648 (E_RNA) where: Base-Base interactions energy: -655.965 where: short stacking energy: -256.589 Base-Backbone interact. energy: 0.002 local terms energy: -282.092104 where: bonds (distance) C4'-P energy: -50.902 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -62.812 flat angles P-C4'-P energy: -47.281 tors. eta vs tors. theta energy: -72.908 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1095.562170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.562170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.962170 (E_RNA) where: Base-Base interactions energy: -645.972 where: short stacking energy: -270.540 Base-Backbone interact. energy: -1.005 local terms energy: -273.986099 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -52.106 flat angles C4'-P-C4' energy: -59.865 flat angles P-C4'-P energy: -39.246 tors. eta vs tors. theta energy: -80.205 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1080.932742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.932742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.732742 (E_RNA) where: Base-Base interactions energy: -627.181 where: short stacking energy: -259.247 Base-Backbone interact. energy: 0.158 local terms energy: -275.709629 where: bonds (distance) C4'-P energy: -49.637 bonds (distance) P-C4' energy: -55.521 flat angles C4'-P-C4' energy: -59.007 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -76.616 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1000.090206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.090206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.690206 (E_RNA) where: Base-Base interactions energy: -591.833 where: short stacking energy: -227.957 Base-Backbone interact. energy: -1.532 local terms energy: -230.325735 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -54.194 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -65.269 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1005.616407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.616407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.416407 (E_RNA) where: Base-Base interactions energy: -576.781 where: short stacking energy: -223.026 Base-Backbone interact. energy: 2.239 local terms energy: -252.874836 where: bonds (distance) C4'-P energy: -50.118 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -55.480 flat angles P-C4'-P energy: -41.056 tors. eta vs tors. theta energy: -59.044 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1000.663188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.663188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.663188 (E_RNA) where: Base-Base interactions energy: -568.678 where: short stacking energy: -229.926 Base-Backbone interact. energy: -0.287 local terms energy: -251.698167 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -58.778 flat angles P-C4'-P energy: -35.117 tors. eta vs tors. theta energy: -66.054 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -956.190022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.190022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.190022 (E_RNA) where: Base-Base interactions energy: -555.720 where: short stacking energy: -228.387 Base-Backbone interact. energy: 3.832 local terms energy: -224.302309 where: bonds (distance) C4'-P energy: -44.464 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -48.478 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -56.724 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -903.471506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.471506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.471506 (E_RNA) where: Base-Base interactions energy: -515.008 where: short stacking energy: -190.616 Base-Backbone interact. energy: -1.976 local terms energy: -215.487299 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -56.124 flat angles P-C4'-P energy: -35.680 tors. eta vs tors. theta energy: -44.643 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -851.577089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.577089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.977089 (E_RNA) where: Base-Base interactions energy: -483.414 where: short stacking energy: -173.002 Base-Backbone interact. energy: 3.053 local terms energy: -196.616284 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -45.898 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1139.451481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.451481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.451481 (E_RNA) where: Base-Base interactions energy: -670.249 where: short stacking energy: -270.767 Base-Backbone interact. energy: -0.950 local terms energy: -288.252381 where: bonds (distance) C4'-P energy: -52.959 bonds (distance) P-C4' energy: -60.451 flat angles C4'-P-C4' energy: -65.709 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -81.491 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1106.887108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.887108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.687108 (E_RNA) where: Base-Base interactions energy: -650.020 where: short stacking energy: -266.406 Base-Backbone interact. energy: -0.832 local terms energy: -277.835159 where: bonds (distance) C4'-P energy: -56.795 bonds (distance) P-C4' energy: -50.155 flat angles C4'-P-C4' energy: -58.470 flat angles P-C4'-P energy: -38.582 tors. eta vs tors. theta energy: -73.834 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1085.041716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.041716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.641716 (E_RNA) where: Base-Base interactions energy: -630.615 where: short stacking energy: -254.581 Base-Backbone interact. energy: -0.760 local terms energy: -277.267009 where: bonds (distance) C4'-P energy: -54.386 bonds (distance) P-C4' energy: -51.881 flat angles C4'-P-C4' energy: -62.254 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: -72.723 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1053.854519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.854519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.454519 (E_RNA) where: Base-Base interactions energy: -618.687 where: short stacking energy: -261.064 Base-Backbone interact. energy: 1.474 local terms energy: -260.241182 where: bonds (distance) C4'-P energy: -46.227 bonds (distance) P-C4' energy: -50.082 flat angles C4'-P-C4' energy: -57.424 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -79.955 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -995.963992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.963992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.963992 (E_RNA) where: Base-Base interactions energy: -568.383 where: short stacking energy: -226.941 Base-Backbone interact. energy: 1.765 local terms energy: -249.345999 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -56.301 flat angles P-C4'-P energy: -45.759 tors. eta vs tors. theta energy: -58.901 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -981.831619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.831619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.431619 (E_RNA) where: Base-Base interactions energy: -550.082 where: short stacking energy: -216.038 Base-Backbone interact. energy: -0.984 local terms energy: -254.365997 where: bonds (distance) C4'-P energy: -49.734 bonds (distance) P-C4' energy: -45.840 flat angles C4'-P-C4' energy: -57.868 flat angles P-C4'-P energy: -34.798 tors. eta vs tors. theta energy: -66.125 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -989.684577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.684577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.284577 (E_RNA) where: Base-Base interactions energy: -558.788 where: short stacking energy: -220.755 Base-Backbone interact. energy: -0.453 local terms energy: -254.043895 where: bonds (distance) C4'-P energy: -46.110 bonds (distance) P-C4' energy: -56.119 flat angles C4'-P-C4' energy: -51.295 flat angles P-C4'-P energy: -40.727 tors. eta vs tors. theta energy: -59.794 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -946.082528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.082528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.682528 (E_RNA) where: Base-Base interactions energy: -535.036 where: short stacking energy: -222.414 Base-Backbone interact. energy: -0.237 local terms energy: -234.408813 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -54.866 flat angles P-C4'-P energy: -34.359 tors. eta vs tors. theta energy: -57.429 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -922.467741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.467741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.267741 (E_RNA) where: Base-Base interactions energy: -513.363 where: short stacking energy: -197.835 Base-Backbone interact. energy: -1.360 local terms energy: -229.545301 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -55.732 flat angles C4'-P-C4' energy: -42.757 flat angles P-C4'-P energy: -35.799 tors. eta vs tors. theta energy: -54.414 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -868.818104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.818104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.818104 (E_RNA) where: Base-Base interactions energy: -496.250 where: short stacking energy: -197.497 Base-Backbone interact. energy: 4.325 local terms energy: -205.893211 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -48.357 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1144.472295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.472295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.472295 (E_RNA) where: Base-Base interactions energy: -671.785 where: short stacking energy: -268.022 Base-Backbone interact. energy: 0.909 local terms energy: -293.596606 where: bonds (distance) C4'-P energy: -57.992 bonds (distance) P-C4' energy: -60.032 flat angles C4'-P-C4' energy: -59.693 flat angles P-C4'-P energy: -39.268 tors. eta vs tors. theta energy: -76.611 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1103.603745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.603745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.203745 (E_RNA) where: Base-Base interactions energy: -639.274 where: short stacking energy: -267.706 Base-Backbone interact. energy: -1.732 local terms energy: -286.197824 where: bonds (distance) C4'-P energy: -50.225 bonds (distance) P-C4' energy: -58.685 flat angles C4'-P-C4' energy: -62.648 flat angles P-C4'-P energy: -39.815 tors. eta vs tors. theta energy: -74.826 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1106.680638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.680638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.480638 (E_RNA) where: Base-Base interactions energy: -647.564 where: short stacking energy: -258.937 Base-Backbone interact. energy: -1.302 local terms energy: -279.614527 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -54.886 flat angles C4'-P-C4' energy: -60.359 flat angles P-C4'-P energy: -45.937 tors. eta vs tors. theta energy: -72.119 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1052.457227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.457227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.257227 (E_RNA) where: Base-Base interactions energy: -609.258 where: short stacking energy: -245.795 Base-Backbone interact. energy: -1.063 local terms energy: -263.937081 where: bonds (distance) C4'-P energy: -52.208 bonds (distance) P-C4' energy: -39.276 flat angles C4'-P-C4' energy: -60.599 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -76.950 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1018.101229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.101229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.701229 (E_RNA) where: Base-Base interactions energy: -579.711 where: short stacking energy: -234.150 Base-Backbone interact. energy: 0.077 local terms energy: -262.067350 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -51.639 flat angles C4'-P-C4' energy: -58.349 flat angles P-C4'-P energy: -42.942 tors. eta vs tors. theta energy: -61.502 Dist. restrs. and SS energy: -176.400 (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: 315 Temperature: 1.150000 Total energy: -972.464111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.464111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.864111 (E_RNA) where: Base-Base interactions energy: -550.208 where: short stacking energy: -220.081 Base-Backbone interact. energy: -0.167 local terms energy: -247.489383 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -52.691 flat angles C4'-P-C4' energy: -53.564 flat angles P-C4'-P energy: -36.925 tors. eta vs tors. theta energy: -63.800 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -999.485640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.485640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.285640 (E_RNA) where: Base-Base interactions energy: -582.543 where: short stacking energy: -227.129 Base-Backbone interact. energy: -0.864 local terms energy: -237.878943 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -57.406 flat angles C4'-P-C4' energy: -49.872 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -63.926 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -943.061891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.061891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.661891 (E_RNA) where: Base-Base interactions energy: -551.591 where: short stacking energy: -212.671 Base-Backbone interact. energy: 1.785 local terms energy: -216.856464 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -53.856 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -64.790 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -951.086459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.086459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.486459 (E_RNA) where: Base-Base interactions energy: -534.092 where: short stacking energy: -204.525 Base-Backbone interact. energy: -0.594 local terms energy: -241.800465 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -58.115 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -56.065 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -851.523805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.523805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.723805 (E_RNA) where: Base-Base interactions energy: -484.613 where: short stacking energy: -184.694 Base-Backbone interact. energy: -1.263 local terms energy: -192.847844 where: bonds (distance) C4'-P energy: -39.428 bonds (distance) P-C4' energy: -45.398 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1140.255455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.255455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.055455 (E_RNA) where: Base-Base interactions energy: -671.550 where: short stacking energy: -269.574 Base-Backbone interact. energy: 0.389 local terms energy: -290.894549 where: bonds (distance) C4'-P energy: -50.191 bonds (distance) P-C4' energy: -55.003 flat angles C4'-P-C4' energy: -57.742 flat angles P-C4'-P energy: -44.384 tors. eta vs tors. theta energy: -83.575 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1123.191952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.191952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.991952 (E_RNA) where: Base-Base interactions energy: -655.576 where: short stacking energy: -279.133 Base-Backbone interact. energy: -0.512 local terms energy: -288.904721 where: bonds (distance) C4'-P energy: -49.920 bonds (distance) P-C4' energy: -56.246 flat angles C4'-P-C4' energy: -60.039 flat angles P-C4'-P energy: -40.360 tors. eta vs tors. theta energy: -82.340 Dist. restrs. and SS energy: -178.200 (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: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1066.928565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.928565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.928565 (E_RNA) where: Base-Base interactions energy: -630.640 where: short stacking energy: -258.569 Base-Backbone interact. energy: 0.110 local terms energy: -256.398445 where: bonds (distance) C4'-P energy: -56.978 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -52.972 flat angles P-C4'-P energy: -34.564 tors. eta vs tors. theta energy: -65.681 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1093.902026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.902026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.302026 (E_RNA) where: Base-Base interactions energy: -625.592 where: short stacking energy: -252.754 Base-Backbone interact. energy: -0.532 local terms energy: -293.177853 where: bonds (distance) C4'-P energy: -66.602 bonds (distance) P-C4' energy: -49.590 flat angles C4'-P-C4' energy: -61.238 flat angles P-C4'-P energy: -45.288 tors. eta vs tors. theta energy: -70.459 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1007.875548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.875548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.675548 (E_RNA) where: Base-Base interactions energy: -595.540 where: short stacking energy: -220.340 Base-Backbone interact. energy: -2.459 local terms energy: -231.676970 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -38.874 flat angles C4'-P-C4' energy: -56.373 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -59.464 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -991.741115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.741115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.741115 (E_RNA) where: Base-Base interactions energy: -570.937 where: short stacking energy: -229.147 Base-Backbone interact. energy: -0.811 local terms energy: -239.992639 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -49.774 flat angles C4'-P-C4' energy: -50.141 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -63.266 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -991.770741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.770741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.170741 (E_RNA) where: Base-Base interactions energy: -549.872 where: short stacking energy: -219.045 Base-Backbone interact. energy: -0.936 local terms energy: -266.362005 where: bonds (distance) C4'-P energy: -48.165 bonds (distance) P-C4' energy: -52.110 flat angles C4'-P-C4' energy: -54.548 flat angles P-C4'-P energy: -41.488 tors. eta vs tors. theta energy: -70.051 Dist. restrs. and SS energy: -174.600 (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: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -941.807853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.807853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.607853 (E_RNA) where: Base-Base interactions energy: -532.219 where: short stacking energy: -213.568 Base-Backbone interact. energy: -0.767 local terms energy: -230.622317 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -49.006 flat angles C4'-P-C4' energy: -43.911 flat angles P-C4'-P energy: -36.043 tors. eta vs tors. theta energy: -58.273 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -909.966282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.966282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.366282 (E_RNA) where: Base-Base interactions energy: -530.861 where: short stacking energy: -205.642 Base-Backbone interact. energy: -1.349 local terms energy: -203.156226 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -56.798 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -831.294615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.294615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.894615 (E_RNA) where: Base-Base interactions energy: -490.890 where: short stacking energy: -189.013 Base-Backbone interact. energy: 1.370 local terms energy: -174.374341 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -44.862 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1128.389886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.389886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.189886 (E_RNA) where: Base-Base interactions energy: -658.974 where: short stacking energy: -268.888 Base-Backbone interact. energy: -1.109 local terms energy: -290.106575 where: bonds (distance) C4'-P energy: -52.667 bonds (distance) P-C4' energy: -53.096 flat angles C4'-P-C4' energy: -57.114 flat angles P-C4'-P energy: -45.851 tors. eta vs tors. theta energy: -81.379 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1113.174342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.174342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.574342 (E_RNA) where: Base-Base interactions energy: -653.476 where: short stacking energy: -279.401 Base-Backbone interact. energy: 0.554 local terms energy: -285.651701 where: bonds (distance) C4'-P energy: -55.942 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -63.252 flat angles P-C4'-P energy: -44.236 tors. eta vs tors. theta energy: -73.277 Dist. restrs. and SS energy: -174.600 (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: 317 Temperature: 1.000000 Total energy: -1064.659916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.659916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.259916 (E_RNA) where: Base-Base interactions energy: -624.282 where: short stacking energy: -248.424 Base-Backbone interact. energy: -2.210 local terms energy: -261.767583 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -51.014 flat angles C4'-P-C4' energy: -59.234 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -72.466 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1073.496501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.496501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.296501 (E_RNA) where: Base-Base interactions energy: -620.023 where: short stacking energy: -258.343 Base-Backbone interact. energy: -1.489 local terms energy: -273.783910 where: bonds (distance) C4'-P energy: -58.608 bonds (distance) P-C4' energy: -48.791 flat angles C4'-P-C4' energy: -56.725 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -75.968 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1004.509772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.509772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.509772 (E_RNA) where: Base-Base interactions energy: -564.731 where: short stacking energy: -214.407 Base-Backbone interact. energy: -0.182 local terms energy: -259.596667 where: bonds (distance) C4'-P energy: -47.920 bonds (distance) P-C4' energy: -52.711 flat angles C4'-P-C4' energy: -57.539 flat angles P-C4'-P energy: -37.201 tors. eta vs tors. theta energy: -64.226 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -995.821226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.821226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.821226 (E_RNA) where: Base-Base interactions energy: -564.390 where: short stacking energy: -222.128 Base-Backbone interact. energy: -2.032 local terms energy: -249.399288 where: bonds (distance) C4'-P energy: -49.629 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -64.227 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -55.903 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -980.582540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.582540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.382540 (E_RNA) where: Base-Base interactions energy: -565.671 where: short stacking energy: -228.825 Base-Backbone interact. energy: 0.382 local terms energy: -237.093387 where: bonds (distance) C4'-P energy: -46.228 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -43.575 flat angles P-C4'-P energy: -34.927 tors. eta vs tors. theta energy: -63.639 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -946.524980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.524980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.924980 (E_RNA) where: Base-Base interactions energy: -527.857 where: short stacking energy: -204.983 Base-Backbone interact. energy: -0.069 local terms energy: -243.998810 where: bonds (distance) C4'-P energy: -65.116 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -51.131 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -52.504 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -953.888321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.888321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.488321 (E_RNA) where: Base-Base interactions energy: -552.556 where: short stacking energy: -226.891 Base-Backbone interact. energy: -0.394 local terms energy: -224.538868 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -52.434 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -61.378 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -898.856185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.856185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.656185 (E_RNA) where: Base-Base interactions energy: -524.812 where: short stacking energy: -203.323 Base-Backbone interact. energy: -0.881 local terms energy: -203.962951 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -58.444 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1109.287779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.287779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.087779 (E_RNA) where: Base-Base interactions energy: -647.175 where: short stacking energy: -257.202 Base-Backbone interact. energy: 0.822 local terms energy: -284.734907 where: bonds (distance) C4'-P energy: -58.021 bonds (distance) P-C4' energy: -54.330 flat angles C4'-P-C4' energy: -59.609 flat angles P-C4'-P energy: -42.715 tors. eta vs tors. theta energy: -70.060 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1110.261410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.261410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.061410 (E_RNA) where: Base-Base interactions energy: -636.293 where: short stacking energy: -272.789 Base-Backbone interact. energy: -0.099 local terms energy: -295.669113 where: bonds (distance) C4'-P energy: -49.265 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -67.201 flat angles P-C4'-P energy: -48.800 tors. eta vs tors. theta energy: -79.618 Dist. restrs. and SS energy: -178.200 (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: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1078.666270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.666270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.666270 (E_RNA) where: Base-Base interactions energy: -637.066 where: short stacking energy: -248.946 Base-Backbone interact. energy: -0.817 local terms energy: -260.783025 where: bonds (distance) C4'-P energy: -42.672 bonds (distance) P-C4' energy: -49.996 flat angles C4'-P-C4' energy: -66.241 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -74.680 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1076.611367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.611367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.411367 (E_RNA) where: Base-Base interactions energy: -616.292 where: short stacking energy: -258.377 Base-Backbone interact. energy: -0.594 local terms energy: -281.525954 where: bonds (distance) C4'-P energy: -50.615 bonds (distance) P-C4' energy: -58.113 flat angles C4'-P-C4' energy: -58.232 flat angles P-C4'-P energy: -40.205 tors. eta vs tors. theta energy: -74.361 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1035.664171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.664171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.464171 (E_RNA) where: Base-Base interactions energy: -589.521 where: short stacking energy: -229.182 Base-Backbone interact. energy: -0.659 local terms energy: -267.284661 where: bonds (distance) C4'-P energy: -47.472 bonds (distance) P-C4' energy: -56.524 flat angles C4'-P-C4' energy: -53.446 flat angles P-C4'-P energy: -38.719 tors. eta vs tors. theta energy: -71.125 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1012.894010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.894010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.494010 (E_RNA) where: Base-Base interactions energy: -578.159 where: short stacking energy: -226.654 Base-Backbone interact. energy: 0.820 local terms energy: -259.154489 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -51.172 flat angles C4'-P-C4' energy: -50.495 flat angles P-C4'-P energy: -39.153 tors. eta vs tors. theta energy: -72.776 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -968.785161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.785161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.785161 (E_RNA) where: Base-Base interactions energy: -554.665 where: short stacking energy: -213.798 Base-Backbone interact. energy: 0.076 local terms energy: -234.195330 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -54.223 flat angles P-C4'-P energy: -35.828 tors. eta vs tors. theta energy: -59.754 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -939.096593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.096593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.896593 (E_RNA) where: Base-Base interactions energy: -532.346 where: short stacking energy: -211.981 Base-Backbone interact. energy: 2.881 local terms energy: -231.431515 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -48.347 flat angles C4'-P-C4' energy: -47.682 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -61.073 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -954.152666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.152666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.552666 (E_RNA) where: Base-Base interactions energy: -543.202 where: short stacking energy: -221.378 Base-Backbone interact. energy: -1.024 local terms energy: -235.327350 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -67.462 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -881.915603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.915603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.515603 (E_RNA) where: Base-Base interactions energy: -498.812 where: short stacking energy: -179.804 Base-Backbone interact. energy: 1.326 local terms energy: -217.030003 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -38.906 flat angles C4'-P-C4' energy: -53.406 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -57.612 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1129.467855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.467855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.067855 (E_RNA) where: Base-Base interactions energy: -654.107 where: short stacking energy: -272.980 Base-Backbone interact. energy: -3.377 local terms energy: -295.583989 where: bonds (distance) C4'-P energy: -51.849 bonds (distance) P-C4' energy: -55.215 flat angles C4'-P-C4' energy: -65.874 flat angles P-C4'-P energy: -42.931 tors. eta vs tors. theta energy: -79.714 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1102.649200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.649200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.649200 (E_RNA) where: Base-Base interactions energy: -637.066 where: short stacking energy: -256.309 Base-Backbone interact. energy: -0.068 local terms energy: -285.515640 where: bonds (distance) C4'-P energy: -58.673 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -44.581 tors. eta vs tors. theta energy: -77.678 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1069.417396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.417396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.217396 (E_RNA) where: Base-Base interactions energy: -616.728 where: short stacking energy: -255.199 Base-Backbone interact. energy: 0.804 local terms energy: -275.293169 where: bonds (distance) C4'-P energy: -57.657 bonds (distance) P-C4' energy: -54.988 flat angles C4'-P-C4' energy: -60.889 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -71.742 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1074.823433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.823433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.623433 (E_RNA) where: Base-Base interactions energy: -623.462 where: short stacking energy: -262.811 Base-Backbone interact. energy: -0.570 local terms energy: -281.591268 where: bonds (distance) C4'-P energy: -57.212 bonds (distance) P-C4' energy: -55.316 flat angles C4'-P-C4' energy: -53.143 flat angles P-C4'-P energy: -41.438 tors. eta vs tors. theta energy: -74.483 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1049.818065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.818065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.218065 (E_RNA) where: Base-Base interactions energy: -611.886 where: short stacking energy: -239.792 Base-Backbone interact. energy: -1.116 local terms energy: -262.215583 where: bonds (distance) C4'-P energy: -43.760 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -60.989 flat angles P-C4'-P energy: -35.708 tors. eta vs tors. theta energy: -73.518 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1002.248530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.248530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.248530 (E_RNA) where: Base-Base interactions energy: -558.645 where: short stacking energy: -228.005 Base-Backbone interact. energy: -0.980 local terms energy: -262.623530 where: bonds (distance) C4'-P energy: -50.147 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -54.903 flat angles P-C4'-P energy: -44.476 tors. eta vs tors. theta energy: -67.316 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -972.935166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.935166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.735166 (E_RNA) where: Base-Base interactions energy: -548.314 where: short stacking energy: -206.253 Base-Backbone interact. energy: -0.846 local terms energy: -245.575113 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -51.346 flat angles C4'-P-C4' energy: -57.011 flat angles P-C4'-P energy: -37.159 tors. eta vs tors. theta energy: -54.947 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -937.311617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.311617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.911617 (E_RNA) where: Base-Base interactions energy: -534.555 where: short stacking energy: -206.887 Base-Backbone interact. energy: 1.113 local terms energy: -227.469653 where: bonds (distance) C4'-P energy: -54.352 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -50.809 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -65.222 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -951.694771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.694771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.694771 (E_RNA) where: Base-Base interactions energy: -520.713 where: short stacking energy: -196.890 Base-Backbone interact. energy: -0.688 local terms energy: -250.293196 where: bonds (distance) C4'-P energy: -56.290 bonds (distance) P-C4' energy: -52.928 flat angles C4'-P-C4' energy: -53.309 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -61.472 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -871.889637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.889637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.889637 (E_RNA) where: Base-Base interactions energy: -489.166 where: short stacking energy: -186.697 Base-Backbone interact. energy: -0.756 local terms energy: -210.967408 where: bonds (distance) C4'-P energy: -48.467 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -46.301 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1139.936025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.936025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.736025 (E_RNA) where: Base-Base interactions energy: -666.423 where: short stacking energy: -268.141 Base-Backbone interact. energy: -3.234 local terms energy: -292.078229 where: bonds (distance) C4'-P energy: -48.490 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -65.673 flat angles P-C4'-P energy: -46.727 tors. eta vs tors. theta energy: -84.498 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1087.577842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.577842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.577842 (E_RNA) where: Base-Base interactions energy: -637.977 where: short stacking energy: -259.609 Base-Backbone interact. energy: -1.119 local terms energy: -268.481966 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -50.236 flat angles C4'-P-C4' energy: -52.430 flat angles P-C4'-P energy: -42.916 tors. eta vs tors. theta energy: -73.898 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1074.840746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.840746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.640746 (E_RNA) where: Base-Base interactions energy: -616.707 where: short stacking energy: -243.584 Base-Backbone interact. energy: -0.635 local terms energy: -279.298798 where: bonds (distance) C4'-P energy: -54.193 bonds (distance) P-C4' energy: -57.564 flat angles C4'-P-C4' energy: -60.649 flat angles P-C4'-P energy: -37.018 tors. eta vs tors. theta energy: -69.875 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1062.775586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.775586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.775586 (E_RNA) where: Base-Base interactions energy: -607.089 where: short stacking energy: -242.253 Base-Backbone interact. energy: -1.119 local terms energy: -274.567556 where: bonds (distance) C4'-P energy: -48.000 bonds (distance) P-C4' energy: -56.655 flat angles C4'-P-C4' energy: -61.967 flat angles P-C4'-P energy: -36.879 tors. eta vs tors. theta energy: -71.067 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1038.821323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.821323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.221323 (E_RNA) where: Base-Base interactions energy: -611.208 where: short stacking energy: -251.993 Base-Backbone interact. energy: -0.187 local terms energy: -252.826731 where: bonds (distance) C4'-P energy: -48.162 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -52.330 flat angles P-C4'-P energy: -38.555 tors. eta vs tors. theta energy: -64.705 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1011.746421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.746421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.946421 (E_RNA) where: Base-Base interactions energy: -565.263 where: short stacking energy: -234.168 Base-Backbone interact. energy: 0.076 local terms energy: -273.758936 where: bonds (distance) C4'-P energy: -63.666 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -53.295 flat angles P-C4'-P energy: -39.140 tors. eta vs tors. theta energy: -71.548 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -975.068814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.068814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.068814 (E_RNA) where: Base-Base interactions energy: -570.939 where: short stacking energy: -221.530 Base-Backbone interact. energy: 0.559 local terms energy: -224.688548 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -63.017 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -928.986191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.986191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.986191 (E_RNA) where: Base-Base interactions energy: -543.026 where: short stacking energy: -209.385 Base-Backbone interact. energy: -0.618 local terms energy: -214.342476 where: bonds (distance) C4'-P energy: -35.975 bonds (distance) P-C4' energy: -52.015 flat angles C4'-P-C4' energy: -51.733 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -887.430890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.430890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.030890 (E_RNA) where: Base-Base interactions energy: -521.717 where: short stacking energy: -195.446 Base-Backbone interact. energy: -2.017 local terms energy: -205.296816 where: bonds (distance) C4'-P energy: -37.458 bonds (distance) P-C4' energy: -36.567 flat angles C4'-P-C4' energy: -54.744 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -55.577 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -902.376539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.376539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.976539 (E_RNA) where: Base-Base interactions energy: -503.352 where: short stacking energy: -181.959 Base-Backbone interact. energy: 0.544 local terms energy: -232.168951 where: bonds (distance) C4'-P energy: -51.050 bonds (distance) P-C4' energy: -53.435 flat angles C4'-P-C4' energy: -49.629 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -52.827 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1146.696125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.696125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.496125 (E_RNA) where: Base-Base interactions energy: -681.753 where: short stacking energy: -274.530 Base-Backbone interact. energy: -1.491 local terms energy: -285.252158 where: bonds (distance) C4'-P energy: -50.509 bonds (distance) P-C4' energy: -52.378 flat angles C4'-P-C4' energy: -58.577 flat angles P-C4'-P energy: -40.695 tors. eta vs tors. theta energy: -83.092 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1102.090436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.090436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.890436 (E_RNA) where: Base-Base interactions energy: -640.298 where: short stacking energy: -261.605 Base-Backbone interact. energy: -2.756 local terms energy: -280.836564 where: bonds (distance) C4'-P energy: -49.915 bonds (distance) P-C4' energy: -49.606 flat angles C4'-P-C4' energy: -61.244 flat angles P-C4'-P energy: -47.994 tors. eta vs tors. theta energy: -72.077 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1093.547118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.547118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.547118 (E_RNA) where: Base-Base interactions energy: -629.363 where: short stacking energy: -254.153 Base-Backbone interact. energy: -2.887 local terms energy: -281.297911 where: bonds (distance) C4'-P energy: -55.244 bonds (distance) P-C4' energy: -59.036 flat angles C4'-P-C4' energy: -55.397 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -75.564 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1055.134297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.134297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.934297 (E_RNA) where: Base-Base interactions energy: -614.261 where: short stacking energy: -242.868 Base-Backbone interact. energy: -0.776 local terms energy: -261.897534 where: bonds (distance) C4'-P energy: -48.530 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -56.785 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -75.307 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1021.114515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.114515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.314515 (E_RNA) where: Base-Base interactions energy: -598.112 where: short stacking energy: -240.227 Base-Backbone interact. energy: -1.107 local terms energy: -249.095837 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -50.985 flat angles C4'-P-C4' energy: -54.769 flat angles P-C4'-P energy: -37.023 tors. eta vs tors. theta energy: -66.870 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1031.298651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.298651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.098651 (E_RNA) where: Base-Base interactions energy: -592.116 where: short stacking energy: -228.369 Base-Backbone interact. energy: -1.059 local terms energy: -259.923536 where: bonds (distance) C4'-P energy: -49.112 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -54.101 flat angles P-C4'-P energy: -42.165 tors. eta vs tors. theta energy: -67.862 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -994.920126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.920126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.520126 (E_RNA) where: Base-Base interactions energy: -573.914 where: short stacking energy: -237.969 Base-Backbone interact. energy: -0.400 local terms energy: -244.206744 where: bonds (distance) C4'-P energy: -38.685 bonds (distance) P-C4' energy: -50.329 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -37.271 tors. eta vs tors. theta energy: -66.789 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -919.989579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.989579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.589579 (E_RNA) where: Base-Base interactions energy: -538.018 where: short stacking energy: -196.408 Base-Backbone interact. energy: -0.659 local terms energy: -204.912490 where: bonds (distance) C4'-P energy: -55.234 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -41.550 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -884.123209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.123209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.323209 (E_RNA) where: Base-Base interactions energy: -503.569 where: short stacking energy: -188.406 Base-Backbone interact. energy: -0.311 local terms energy: -207.443021 where: bonds (distance) C4'-P energy: -48.713 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -919.742737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.742737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.542737 (E_RNA) where: Base-Base interactions energy: -525.531 where: short stacking energy: -204.997 Base-Backbone interact. energy: 1.032 local terms energy: -226.044099 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -53.244 flat angles C4'-P-C4' energy: -46.768 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -52.634 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1169.500175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.500175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.100175 (E_RNA) where: Base-Base interactions energy: -689.690 where: short stacking energy: -274.333 Base-Backbone interact. energy: -1.910 local terms energy: -301.500341 where: bonds (distance) C4'-P energy: -56.931 bonds (distance) P-C4' energy: -54.765 flat angles C4'-P-C4' energy: -66.372 flat angles P-C4'-P energy: -42.062 tors. eta vs tors. theta energy: -81.371 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1110.284422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.284422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.284422 (E_RNA) where: Base-Base interactions energy: -644.077 where: short stacking energy: -256.509 Base-Backbone interact. energy: -0.521 local terms energy: -285.686830 where: bonds (distance) C4'-P energy: -55.155 bonds (distance) P-C4' energy: -56.602 flat angles C4'-P-C4' energy: -58.055 flat angles P-C4'-P energy: -41.744 tors. eta vs tors. theta energy: -74.131 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1098.805904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.805904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.605904 (E_RNA) where: Base-Base interactions energy: -661.112 where: short stacking energy: -262.761 Base-Backbone interact. energy: -0.585 local terms energy: -258.909267 where: bonds (distance) C4'-P energy: -34.944 bonds (distance) P-C4' energy: -54.597 flat angles C4'-P-C4' energy: -55.816 flat angles P-C4'-P energy: -42.412 tors. eta vs tors. theta energy: -71.140 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1072.681391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.681391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.681391 (E_RNA) where: Base-Base interactions energy: -635.585 where: short stacking energy: -256.918 Base-Backbone interact. energy: -0.438 local terms energy: -256.659076 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -50.235 flat angles C4'-P-C4' energy: -56.869 flat angles P-C4'-P energy: -37.217 tors. eta vs tors. theta energy: -79.433 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1023.322475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.322475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.322475 (E_RNA) where: Base-Base interactions energy: -587.102 where: short stacking energy: -226.800 Base-Backbone interact. energy: -1.265 local terms energy: -254.956321 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -58.475 flat angles C4'-P-C4' energy: -59.958 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -63.488 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1012.375946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.375946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.975946 (E_RNA) where: Base-Base interactions energy: -596.215 where: short stacking energy: -231.265 Base-Backbone interact. energy: -1.442 local terms energy: -238.319094 where: bonds (distance) C4'-P energy: -49.281 bonds (distance) P-C4' energy: -54.374 flat angles C4'-P-C4' energy: -51.232 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -66.067 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -971.376081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.376081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.176081 (E_RNA) where: Base-Base interactions energy: -571.138 where: short stacking energy: -210.155 Base-Backbone interact. energy: 0.212 local terms energy: -222.250590 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -50.298 flat angles P-C4'-P energy: -34.230 tors. eta vs tors. theta energy: -55.537 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -967.755036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.755036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.555036 (E_RNA) where: Base-Base interactions energy: -546.791 where: short stacking energy: -208.725 Base-Backbone interact. energy: 0.313 local terms energy: -243.077876 where: bonds (distance) C4'-P energy: -53.162 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -63.154 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -922.319424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.319424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.719424 (E_RNA) where: Base-Base interactions energy: -517.188 where: short stacking energy: -202.761 Base-Backbone interact. energy: 0.099 local terms energy: -230.630573 where: bonds (distance) C4'-P energy: -52.516 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -54.272 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -884.683239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.683239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.283239 (E_RNA) where: Base-Base interactions energy: -494.482 where: short stacking energy: -189.205 Base-Backbone interact. energy: -0.466 local terms energy: -213.334768 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -35.024 flat angles C4'-P-C4' energy: -53.175 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1146.650286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.650286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.250286 (E_RNA) where: Base-Base interactions energy: -680.366 where: short stacking energy: -267.101 Base-Backbone interact. energy: -0.699 local terms energy: -289.184742 where: bonds (distance) C4'-P energy: -55.533 bonds (distance) P-C4' energy: -47.637 flat angles C4'-P-C4' energy: -58.995 flat angles P-C4'-P energy: -39.376 tors. eta vs tors. theta energy: -87.643 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1100.468762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.468762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.468762 (E_RNA) where: Base-Base interactions energy: -648.894 where: short stacking energy: -264.256 Base-Backbone interact. energy: 2.195 local terms energy: -273.769581 where: bonds (distance) C4'-P energy: -55.268 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -58.682 flat angles P-C4'-P energy: -37.282 tors. eta vs tors. theta energy: -74.709 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1072.092135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.092135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.892135 (E_RNA) where: Base-Base interactions energy: -616.026 where: short stacking energy: -249.434 Base-Backbone interact. energy: -0.479 local terms energy: -277.386920 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -58.346 flat angles C4'-P-C4' energy: -54.724 flat angles P-C4'-P energy: -47.949 tors. eta vs tors. theta energy: -70.868 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1070.893551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.893551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.293551 (E_RNA) where: Base-Base interactions energy: -640.360 where: short stacking energy: -257.023 Base-Backbone interact. energy: -0.247 local terms energy: -255.686595 where: bonds (distance) C4'-P energy: -48.057 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -52.701 flat angles P-C4'-P energy: -36.959 tors. eta vs tors. theta energy: -71.651 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1025.948985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.948985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.748985 (E_RNA) where: Base-Base interactions energy: -592.813 where: short stacking energy: -235.296 Base-Backbone interact. energy: -1.794 local terms energy: -253.141602 where: bonds (distance) C4'-P energy: -54.518 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -60.114 flat angles P-C4'-P energy: -38.369 tors. eta vs tors. theta energy: -65.074 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1010.040483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.040483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.440483 (E_RNA) where: Base-Base interactions energy: -591.322 where: short stacking energy: -243.468 Base-Backbone interact. energy: -0.302 local terms energy: -243.815655 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -53.467 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -68.847 Dist. restrs. and SS energy: -174.600 (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: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -998.208326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.208326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.608326 (E_RNA) where: Base-Base interactions energy: -566.679 where: short stacking energy: -237.853 Base-Backbone interact. energy: -0.316 local terms energy: -256.613439 where: bonds (distance) C4'-P energy: -49.592 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -54.507 flat angles P-C4'-P energy: -40.840 tors. eta vs tors. theta energy: -68.201 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -935.449781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.449781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.649781 (E_RNA) where: Base-Base interactions energy: -532.753 where: short stacking energy: -214.051 Base-Backbone interact. energy: -0.053 local terms energy: -229.843470 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -56.283 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -57.715 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -938.193292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.193292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.993292 (E_RNA) where: Base-Base interactions energy: -533.464 where: short stacking energy: -210.288 Base-Backbone interact. energy: -0.592 local terms energy: -225.937043 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -61.454 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -895.080474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.080474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.880474 (E_RNA) where: Base-Base interactions energy: -525.911 where: short stacking energy: -210.307 Base-Backbone interact. energy: -2.457 local terms energy: -188.513261 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -44.822 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1129.228627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.228627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.228627 (E_RNA) where: Base-Base interactions energy: -669.524 where: short stacking energy: -271.220 Base-Backbone interact. energy: -1.433 local terms energy: -278.271831 where: bonds (distance) C4'-P energy: -50.736 bonds (distance) P-C4' energy: -49.990 flat angles C4'-P-C4' energy: -61.214 flat angles P-C4'-P energy: -43.030 tors. eta vs tors. theta energy: -73.303 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1098.146211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.146211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.146211 (E_RNA) where: Base-Base interactions energy: -630.204 where: short stacking energy: -250.659 Base-Backbone interact. energy: -1.443 local terms energy: -286.498487 where: bonds (distance) C4'-P energy: -50.409 bonds (distance) P-C4' energy: -59.738 flat angles C4'-P-C4' energy: -60.887 flat angles P-C4'-P energy: -41.824 tors. eta vs tors. theta energy: -73.640 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1105.036857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.036857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.836857 (E_RNA) where: Base-Base interactions energy: -654.583 where: short stacking energy: -267.862 Base-Backbone interact. energy: -0.269 local terms energy: -271.984727 where: bonds (distance) C4'-P energy: -48.125 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -53.284 flat angles P-C4'-P energy: -43.492 tors. eta vs tors. theta energy: -81.348 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1072.151834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.151834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.751834 (E_RNA) where: Base-Base interactions energy: -633.528 where: short stacking energy: -241.917 Base-Backbone interact. energy: 0.217 local terms energy: -262.440676 where: bonds (distance) C4'-P energy: -42.157 bonds (distance) P-C4' energy: -49.987 flat angles C4'-P-C4' energy: -61.477 flat angles P-C4'-P energy: -38.724 tors. eta vs tors. theta energy: -70.095 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1050.390258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.390258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.990258 (E_RNA) where: Base-Base interactions energy: -630.918 where: short stacking energy: -237.927 Base-Backbone interact. energy: 1.656 local terms energy: -244.727412 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -49.914 flat angles C4'-P-C4' energy: -54.628 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -65.260 Dist. restrs. and SS energy: -176.400 (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: 324 Temperature: 1.150000 Total energy: -1017.015256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.015256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.415256 (E_RNA) where: Base-Base interactions energy: -583.630 where: short stacking energy: -222.529 Base-Backbone interact. energy: -0.638 local terms energy: -258.148089 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -56.635 flat angles P-C4'-P energy: -46.776 tors. eta vs tors. theta energy: -61.741 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -974.161297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.161297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.961297 (E_RNA) where: Base-Base interactions energy: -554.799 where: short stacking energy: -216.461 Base-Backbone interact. energy: 0.351 local terms energy: -241.512635 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -52.952 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -59.628 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -947.554286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.554286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.954286 (E_RNA) where: Base-Base interactions energy: -534.325 where: short stacking energy: -218.136 Base-Backbone interact. energy: -0.109 local terms energy: -238.520388 where: bonds (distance) C4'-P energy: -44.777 bonds (distance) P-C4' energy: -54.696 flat angles C4'-P-C4' energy: -47.274 flat angles P-C4'-P energy: -36.760 tors. eta vs tors. theta energy: -55.014 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -923.801634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.801634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.601634 (E_RNA) where: Base-Base interactions energy: -529.090 where: short stacking energy: -191.928 Base-Backbone interact. energy: 2.801 local terms energy: -219.313469 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -45.466 flat angles C4'-P-C4' energy: -56.205 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -880.329144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.329144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.129144 (E_RNA) where: Base-Base interactions energy: -498.348 where: short stacking energy: -193.114 Base-Backbone interact. energy: 0.744 local terms energy: -204.525342 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -45.678 flat angles P-C4'-P energy: -36.371 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1151.120862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.120862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.120862 (E_RNA) where: Base-Base interactions energy: -676.146 where: short stacking energy: -265.401 Base-Backbone interact. energy: -0.609 local terms energy: -294.365198 where: bonds (distance) C4'-P energy: -55.138 bonds (distance) P-C4' energy: -55.073 flat angles C4'-P-C4' energy: -57.648 flat angles P-C4'-P energy: -45.359 tors. eta vs tors. theta energy: -81.147 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1093.712697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.712697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.312697 (E_RNA) where: Base-Base interactions energy: -625.157 where: short stacking energy: -253.244 Base-Backbone interact. energy: -1.494 local terms energy: -290.661749 where: bonds (distance) C4'-P energy: -57.665 bonds (distance) P-C4' energy: -53.342 flat angles C4'-P-C4' energy: -58.981 flat angles P-C4'-P energy: -51.371 tors. eta vs tors. theta energy: -69.303 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1094.728668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.728668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.328668 (E_RNA) where: Base-Base interactions energy: -641.203 where: short stacking energy: -262.499 Base-Backbone interact. energy: -1.215 local terms energy: -275.910121 where: bonds (distance) C4'-P energy: -56.872 bonds (distance) P-C4' energy: -55.141 flat angles C4'-P-C4' energy: -57.487 flat angles P-C4'-P energy: -35.426 tors. eta vs tors. theta energy: -70.984 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1076.216730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.216730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.416730 (E_RNA) where: Base-Base interactions energy: -629.038 where: short stacking energy: -257.068 Base-Backbone interact. energy: -1.523 local terms energy: -272.855189 where: bonds (distance) C4'-P energy: -54.819 bonds (distance) P-C4' energy: -51.519 flat angles C4'-P-C4' energy: -56.098 flat angles P-C4'-P energy: -39.156 tors. eta vs tors. theta energy: -71.263 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1039.841223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.841223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.641223 (E_RNA) where: Base-Base interactions energy: -612.903 where: short stacking energy: -247.163 Base-Backbone interact. energy: 4.635 local terms energy: -253.372952 where: bonds (distance) C4'-P energy: -46.330 bonds (distance) P-C4' energy: -57.405 flat angles C4'-P-C4' energy: -48.941 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -68.387 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1007.402056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.402056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.402056 (E_RNA) where: Base-Base interactions energy: -582.653 where: short stacking energy: -240.508 Base-Backbone interact. energy: 0.207 local terms energy: -244.956183 where: bonds (distance) C4'-P energy: -53.554 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -43.714 flat angles P-C4'-P energy: -40.289 tors. eta vs tors. theta energy: -63.270 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -962.675697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.675697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.275697 (E_RNA) where: Base-Base interactions energy: -541.300 where: short stacking energy: -209.429 Base-Backbone interact. energy: 2.280 local terms energy: -247.254940 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -47.017 flat angles C4'-P-C4' energy: -57.174 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -64.083 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -944.827970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.827970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.027970 (E_RNA) where: Base-Base interactions energy: -528.517 where: short stacking energy: -209.718 Base-Backbone interact. energy: -0.096 local terms energy: -243.414848 where: bonds (distance) C4'-P energy: -45.249 bonds (distance) P-C4' energy: -53.955 flat angles C4'-P-C4' energy: -54.301 flat angles P-C4'-P energy: -36.755 tors. eta vs tors. theta energy: -53.155 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -921.699539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.699539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.899539 (E_RNA) where: Base-Base interactions energy: -534.187 where: short stacking energy: -202.451 Base-Backbone interact. energy: -0.604 local terms energy: -214.108151 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -50.143 flat angles P-C4'-P energy: -33.354 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -866.849583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.849583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.249583 (E_RNA) where: Base-Base interactions energy: -493.874 where: short stacking energy: -195.789 Base-Backbone interact. energy: 4.216 local terms energy: -211.590940 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -57.868 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -53.503 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1149.269953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.269953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.269953 (E_RNA) where: Base-Base interactions energy: -670.595 where: short stacking energy: -275.046 Base-Backbone interact. energy: -0.683 local terms energy: -297.991131 where: bonds (distance) C4'-P energy: -49.691 bonds (distance) P-C4' energy: -62.932 flat angles C4'-P-C4' energy: -64.352 flat angles P-C4'-P energy: -38.877 tors. eta vs tors. theta energy: -82.139 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1087.718161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.718161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.318161 (E_RNA) where: Base-Base interactions energy: -631.695 where: short stacking energy: -254.753 Base-Backbone interact. energy: -1.392 local terms energy: -278.231370 where: bonds (distance) C4'-P energy: -49.510 bonds (distance) P-C4' energy: -53.795 flat angles C4'-P-C4' energy: -62.038 flat angles P-C4'-P energy: -43.918 tors. eta vs tors. theta energy: -68.970 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1083.006920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.006920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.606920 (E_RNA) where: Base-Base interactions energy: -631.774 where: short stacking energy: -267.577 Base-Backbone interact. energy: 0.928 local terms energy: -275.761259 where: bonds (distance) C4'-P energy: -50.263 bonds (distance) P-C4' energy: -57.768 flat angles C4'-P-C4' energy: -55.130 flat angles P-C4'-P energy: -38.337 tors. eta vs tors. theta energy: -74.264 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1063.773031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.773031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.573031 (E_RNA) where: Base-Base interactions energy: -608.747 where: short stacking energy: -245.425 Base-Backbone interact. energy: -0.594 local terms energy: -276.231092 where: bonds (distance) C4'-P energy: -54.879 bonds (distance) P-C4' energy: -59.527 flat angles C4'-P-C4' energy: -51.909 flat angles P-C4'-P energy: -40.288 tors. eta vs tors. theta energy: -69.629 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1032.343687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.343687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.743687 (E_RNA) where: Base-Base interactions energy: -574.428 where: short stacking energy: -235.933 Base-Backbone interact. energy: -0.809 local terms energy: -282.506480 where: bonds (distance) C4'-P energy: -52.892 bonds (distance) P-C4' energy: -59.034 flat angles C4'-P-C4' energy: -64.055 flat angles P-C4'-P energy: -41.723 tors. eta vs tors. theta energy: -64.802 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1026.406054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.406054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.206054 (E_RNA) where: Base-Base interactions energy: -610.990 where: short stacking energy: -228.480 Base-Backbone interact. energy: -1.642 local terms energy: -235.574387 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -52.318 flat angles C4'-P-C4' energy: -42.421 flat angles P-C4'-P energy: -38.827 tors. eta vs tors. theta energy: -62.624 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -951.228513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.228513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.828513 (E_RNA) where: Base-Base interactions energy: -528.914 where: short stacking energy: -222.225 Base-Backbone interact. energy: -1.804 local terms energy: -244.110941 where: bonds (distance) C4'-P energy: -44.349 bonds (distance) P-C4' energy: -51.340 flat angles C4'-P-C4' energy: -57.093 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -63.531 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -960.708681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.708681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.308681 (E_RNA) where: Base-Base interactions energy: -573.046 where: short stacking energy: -210.805 Base-Backbone interact. energy: 1.802 local terms energy: -213.065204 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -50.684 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -52.787 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -913.289613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.289613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.689613 (E_RNA) where: Base-Base interactions energy: -543.783 where: short stacking energy: -196.864 Base-Backbone interact. energy: -0.349 local terms energy: -194.557772 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -46.582 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -51.966 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -904.110691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.110691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.510691 (E_RNA) where: Base-Base interactions energy: -523.729 where: short stacking energy: -209.493 Base-Backbone interact. energy: -2.084 local terms energy: -203.697667 where: bonds (distance) C4'-P energy: -36.079 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -55.992 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1147.939758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.939758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.939758 (E_RNA) where: Base-Base interactions energy: -679.455 where: short stacking energy: -280.388 Base-Backbone interact. energy: 0.329 local terms energy: -288.813229 where: bonds (distance) C4'-P energy: -52.442 bonds (distance) P-C4' energy: -49.254 flat angles C4'-P-C4' energy: -63.815 flat angles P-C4'-P energy: -41.266 tors. eta vs tors. theta energy: -82.036 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1118.097180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.097180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.097180 (E_RNA) where: Base-Base interactions energy: -655.617 where: short stacking energy: -248.699 Base-Backbone interact. energy: -0.270 local terms energy: -282.209769 where: bonds (distance) C4'-P energy: -49.259 bonds (distance) P-C4' energy: -55.347 flat angles C4'-P-C4' energy: -64.653 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -72.536 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1090.368960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.368960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.368960 (E_RNA) where: Base-Base interactions energy: -643.571 where: short stacking energy: -261.220 Base-Backbone interact. energy: -1.885 local terms energy: -264.912894 where: bonds (distance) C4'-P energy: -52.963 bonds (distance) P-C4' energy: -51.044 flat angles C4'-P-C4' energy: -49.207 flat angles P-C4'-P energy: -36.527 tors. eta vs tors. theta energy: -75.172 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1102.838291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.838291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.238291 (E_RNA) where: Base-Base interactions energy: -643.749 where: short stacking energy: -268.267 Base-Backbone interact. energy: -0.452 local terms energy: -284.037164 where: bonds (distance) C4'-P energy: -49.256 bonds (distance) P-C4' energy: -56.884 flat angles C4'-P-C4' energy: -61.926 flat angles P-C4'-P energy: -37.981 tors. eta vs tors. theta energy: -77.990 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1028.840406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.840406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.440406 (E_RNA) where: Base-Base interactions energy: -610.956 where: short stacking energy: -237.256 Base-Backbone interact. energy: -0.962 local terms energy: -240.522366 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -46.180 flat angles C4'-P-C4' energy: -60.444 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -61.079 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1029.143113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.143113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.743113 (E_RNA) where: Base-Base interactions energy: -614.503 where: short stacking energy: -239.960 Base-Backbone interact. energy: 7.069 local terms energy: -245.308680 where: bonds (distance) C4'-P energy: -49.327 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -47.485 flat angles P-C4'-P energy: -39.281 tors. eta vs tors. theta energy: -68.963 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -947.523019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.523019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.323019 (E_RNA) where: Base-Base interactions energy: -543.165 where: short stacking energy: -218.317 Base-Backbone interact. energy: 1.091 local terms energy: -236.249060 where: bonds (distance) C4'-P energy: -48.289 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -49.302 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -56.886 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -954.357812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.357812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.557812 (E_RNA) where: Base-Base interactions energy: -545.020 where: short stacking energy: -230.105 Base-Backbone interact. energy: -0.748 local terms energy: -235.789867 where: bonds (distance) C4'-P energy: -43.963 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -47.226 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -64.022 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -907.542368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.542368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.342368 (E_RNA) where: Base-Base interactions energy: -516.043 where: short stacking energy: -190.757 Base-Backbone interact. energy: -1.065 local terms energy: -212.234243 where: bonds (distance) C4'-P energy: -36.263 bonds (distance) P-C4' energy: -48.891 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -52.951 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -913.282221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.282221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.082221 (E_RNA) where: Base-Base interactions energy: -521.784 where: short stacking energy: -219.897 Base-Backbone interact. energy: 0.033 local terms energy: -222.330561 where: bonds (distance) C4'-P energy: -36.324 bonds (distance) P-C4' energy: -44.006 flat angles C4'-P-C4' energy: -47.697 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -60.748 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1148.860432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.860432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.860432 (E_RNA) where: Base-Base interactions energy: -672.236 where: short stacking energy: -261.133 Base-Backbone interact. energy: 0.205 local terms energy: -296.828926 where: bonds (distance) C4'-P energy: -61.424 bonds (distance) P-C4' energy: -51.519 flat angles C4'-P-C4' energy: -63.373 flat angles P-C4'-P energy: -46.216 tors. eta vs tors. theta energy: -74.297 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1130.181966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.181966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.181966 (E_RNA) where: Base-Base interactions energy: -663.201 where: short stacking energy: -268.889 Base-Backbone interact. energy: -0.417 local terms energy: -286.563576 where: bonds (distance) C4'-P energy: -52.061 bonds (distance) P-C4' energy: -49.566 flat angles C4'-P-C4' energy: -62.737 flat angles P-C4'-P energy: -42.143 tors. eta vs tors. theta energy: -80.056 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1097.351903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.351903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.951903 (E_RNA) where: Base-Base interactions energy: -641.426 where: short stacking energy: -255.892 Base-Backbone interact. energy: -0.929 local terms energy: -278.596162 where: bonds (distance) C4'-P energy: -52.424 bonds (distance) P-C4' energy: -59.437 flat angles C4'-P-C4' energy: -55.964 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -74.893 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1054.782807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.782807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.382807 (E_RNA) where: Base-Base interactions energy: -610.487 where: short stacking energy: -233.764 Base-Backbone interact. energy: -0.339 local terms energy: -267.556448 where: bonds (distance) C4'-P energy: -56.243 bonds (distance) P-C4' energy: -51.661 flat angles C4'-P-C4' energy: -49.983 flat angles P-C4'-P energy: -36.545 tors. eta vs tors. theta energy: -73.124 Dist. restrs. and SS energy: -176.400 (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: 328 Temperature: 1.100000 Total energy: -1012.996163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.996163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.996163 (E_RNA) where: Base-Base interactions energy: -602.213 where: short stacking energy: -232.331 Base-Backbone interact. energy: 2.531 local terms energy: -233.313675 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -53.567 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -59.746 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -990.924032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.924032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.724032 (E_RNA) where: Base-Base interactions energy: -553.569 where: short stacking energy: -215.813 Base-Backbone interact. energy: -1.163 local terms energy: -257.991264 where: bonds (distance) C4'-P energy: -50.260 bonds (distance) P-C4' energy: -48.975 flat angles C4'-P-C4' energy: -61.310 flat angles P-C4'-P energy: -41.245 tors. eta vs tors. theta energy: -56.201 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -963.563468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.563468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.963468 (E_RNA) where: Base-Base interactions energy: -549.605 where: short stacking energy: -217.657 Base-Backbone interact. energy: 3.607 local terms energy: -242.965375 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -52.118 flat angles P-C4'-P energy: -37.610 tors. eta vs tors. theta energy: -61.594 Dist. restrs. and SS energy: -174.600 (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: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -950.566978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.566978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.366978 (E_RNA) where: Base-Base interactions energy: -546.795 where: short stacking energy: -219.381 Base-Backbone interact. energy: -1.573 local terms energy: -223.998909 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -51.930 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -52.764 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -918.169481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.169481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.169481 (E_RNA) where: Base-Base interactions energy: -524.258 where: short stacking energy: -196.988 Base-Backbone interact. energy: -1.430 local terms energy: -212.481429 where: bonds (distance) C4'-P energy: -50.334 bonds (distance) P-C4' energy: -37.741 flat angles C4'-P-C4' energy: -45.291 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -876.660415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.660415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.660415 (E_RNA) where: Base-Base interactions energy: -512.240 where: short stacking energy: -205.595 Base-Backbone interact. energy: -0.155 local terms energy: -193.265656 where: bonds (distance) C4'-P energy: -35.671 bonds (distance) P-C4' energy: -33.910 flat angles C4'-P-C4' energy: -49.108 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -54.059 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1150.301224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.301224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.101224 (E_RNA) where: Base-Base interactions energy: -677.265 where: short stacking energy: -260.491 Base-Backbone interact. energy: -0.954 local terms energy: -293.882516 where: bonds (distance) C4'-P energy: -55.560 bonds (distance) P-C4' energy: -55.703 flat angles C4'-P-C4' energy: -62.240 flat angles P-C4'-P energy: -42.964 tors. eta vs tors. theta energy: -77.416 Dist. restrs. and SS energy: -178.200 (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: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1129.302604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.302604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.302604 (E_RNA) where: Base-Base interactions energy: -644.449 where: short stacking energy: -267.010 Base-Backbone interact. energy: -0.476 local terms energy: -304.378159 where: bonds (distance) C4'-P energy: -60.668 bonds (distance) P-C4' energy: -63.494 flat angles C4'-P-C4' energy: -59.045 flat angles P-C4'-P energy: -38.812 tors. eta vs tors. theta energy: -82.359 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1089.667958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.667958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.267958 (E_RNA) where: Base-Base interactions energy: -633.431 where: short stacking energy: -247.783 Base-Backbone interact. energy: -0.463 local terms energy: -279.374025 where: bonds (distance) C4'-P energy: -50.700 bonds (distance) P-C4' energy: -53.989 flat angles C4'-P-C4' energy: -58.764 flat angles P-C4'-P energy: -41.441 tors. eta vs tors. theta energy: -74.480 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1038.260574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.260574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.060574 (E_RNA) where: Base-Base interactions energy: -590.297 where: short stacking energy: -244.242 Base-Backbone interact. energy: 1.260 local terms energy: -271.024085 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -53.385 flat angles C4'-P-C4' energy: -59.864 flat angles P-C4'-P energy: -45.285 tors. eta vs tors. theta energy: -66.338 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1024.894161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.894161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.494161 (E_RNA) where: Base-Base interactions energy: -585.377 where: short stacking energy: -217.906 Base-Backbone interact. energy: -1.605 local terms energy: -261.511343 where: bonds (distance) C4'-P energy: -50.580 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -59.203 flat angles P-C4'-P energy: -40.792 tors. eta vs tors. theta energy: -63.624 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1017.768877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.768877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.568877 (E_RNA) where: Base-Base interactions energy: -598.144 where: short stacking energy: -220.441 Base-Backbone interact. energy: -1.703 local terms energy: -239.721318 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -59.916 flat angles P-C4'-P energy: -37.245 tors. eta vs tors. theta energy: -59.333 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -960.499207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.499207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.299207 (E_RNA) where: Base-Base interactions energy: -552.358 where: short stacking energy: -223.294 Base-Backbone interact. energy: -0.104 local terms energy: -229.837128 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -50.265 flat angles P-C4'-P energy: -36.051 tors. eta vs tors. theta energy: -59.626 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -938.541540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.541540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.541540 (E_RNA) where: Base-Base interactions energy: -527.315 where: short stacking energy: -201.689 Base-Backbone interact. energy: -1.834 local terms energy: -229.391689 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -52.059 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -60.857 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -910.230457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.230457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.630457 (E_RNA) where: Base-Base interactions energy: -521.442 where: short stacking energy: -186.915 Base-Backbone interact. energy: 0.975 local terms energy: -215.163142 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -49.580 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -52.739 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -875.162833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.162833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.962833 (E_RNA) where: Base-Base interactions energy: -480.566 where: short stacking energy: -186.653 Base-Backbone interact. energy: -0.854 local terms energy: -215.542475 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -51.870 flat angles C4'-P-C4' energy: -46.896 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -52.303 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1149.116712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.116712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.116712 (E_RNA) where: Base-Base interactions energy: -669.839 where: short stacking energy: -269.048 Base-Backbone interact. energy: -0.199 local terms energy: -308.079493 where: bonds (distance) C4'-P energy: -62.004 bonds (distance) P-C4' energy: -56.189 flat angles C4'-P-C4' energy: -66.725 flat angles P-C4'-P energy: -38.413 tors. eta vs tors. theta energy: -84.748 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1129.133738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.133738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.733738 (E_RNA) where: Base-Base interactions energy: -668.294 where: short stacking energy: -266.464 Base-Backbone interact. energy: -3.153 local terms energy: -281.287358 where: bonds (distance) C4'-P energy: -53.633 bonds (distance) P-C4' energy: -50.188 flat angles C4'-P-C4' energy: -60.207 flat angles P-C4'-P energy: -38.929 tors. eta vs tors. theta energy: -78.329 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1091.284960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.284960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.084960 (E_RNA) where: Base-Base interactions energy: -639.391 where: short stacking energy: -251.834 Base-Backbone interact. energy: 0.576 local terms energy: -274.270048 where: bonds (distance) C4'-P energy: -52.428 bonds (distance) P-C4' energy: -55.721 flat angles C4'-P-C4' energy: -52.781 flat angles P-C4'-P energy: -38.015 tors. eta vs tors. theta energy: -75.326 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1040.503558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.503558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.303558 (E_RNA) where: Base-Base interactions energy: -610.679 where: short stacking energy: -243.994 Base-Backbone interact. energy: -1.701 local terms energy: -249.923789 where: bonds (distance) C4'-P energy: -36.221 bonds (distance) P-C4' energy: -56.961 flat angles C4'-P-C4' energy: -55.857 flat angles P-C4'-P energy: -40.824 tors. eta vs tors. theta energy: -60.061 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -999.347785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.347785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.947785 (E_RNA) where: Base-Base interactions energy: -564.420 where: short stacking energy: -210.050 Base-Backbone interact. energy: 0.503 local terms energy: -259.030791 where: bonds (distance) C4'-P energy: -49.349 bonds (distance) P-C4' energy: -55.954 flat angles C4'-P-C4' energy: -56.566 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -62.134 Dist. restrs. and SS energy: -176.400 (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: 330 Temperature: 1.150000 Total energy: -987.326836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.326836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.926836 (E_RNA) where: Base-Base interactions energy: -575.087 where: short stacking energy: -236.487 Base-Backbone interact. energy: 1.928 local terms energy: -237.767739 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -46.105 flat angles C4'-P-C4' energy: -43.369 flat angles P-C4'-P energy: -39.126 tors. eta vs tors. theta energy: -67.945 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -957.724330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.724330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.324330 (E_RNA) where: Base-Base interactions energy: -546.691 where: short stacking energy: -212.027 Base-Backbone interact. energy: -0.120 local terms energy: -234.513179 where: bonds (distance) C4'-P energy: -47.570 bonds (distance) P-C4' energy: -45.929 flat angles C4'-P-C4' energy: -48.576 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -57.720 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -938.551497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.551497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.351497 (E_RNA) where: Base-Base interactions energy: -513.535 where: short stacking energy: -196.079 Base-Backbone interact. energy: 0.042 local terms energy: -246.859173 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -54.872 flat angles C4'-P-C4' energy: -46.004 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -65.318 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -905.981886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.981886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.381886 (E_RNA) where: Base-Base interactions energy: -505.862 where: short stacking energy: -190.947 Base-Backbone interact. energy: -0.852 local terms energy: -224.667723 where: bonds (distance) C4'-P energy: -48.214 bonds (distance) P-C4' energy: -49.011 flat angles C4'-P-C4' energy: -50.612 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -907.992574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.992574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.192574 (E_RNA) where: Base-Base interactions energy: -503.873 where: short stacking energy: -189.934 Base-Backbone interact. energy: -0.529 local terms energy: -230.790448 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -51.514 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -52.656 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1154.734672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.734672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.534672 (E_RNA) where: Base-Base interactions energy: -685.995 where: short stacking energy: -271.269 Base-Backbone interact. energy: -0.258 local terms energy: -290.281647 where: bonds (distance) C4'-P energy: -54.990 bonds (distance) P-C4' energy: -57.011 flat angles C4'-P-C4' energy: -57.380 flat angles P-C4'-P energy: -42.565 tors. eta vs tors. theta energy: -78.336 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1109.828448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.828448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.428448 (E_RNA) where: Base-Base interactions energy: -648.124 where: short stacking energy: -262.931 Base-Backbone interact. energy: -0.174 local terms energy: -285.130115 where: bonds (distance) C4'-P energy: -59.151 bonds (distance) P-C4' energy: -48.011 flat angles C4'-P-C4' energy: -55.033 flat angles P-C4'-P energy: -47.809 tors. eta vs tors. theta energy: -75.126 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1093.127893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.127893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.927893 (E_RNA) where: Base-Base interactions energy: -641.996 where: short stacking energy: -259.109 Base-Backbone interact. energy: -0.026 local terms energy: -272.906606 where: bonds (distance) C4'-P energy: -47.997 bonds (distance) P-C4' energy: -46.577 flat angles C4'-P-C4' energy: -58.764 flat angles P-C4'-P energy: -44.857 tors. eta vs tors. theta energy: -74.712 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1047.367500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.367500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.167500 (E_RNA) where: Base-Base interactions energy: -599.138 where: short stacking energy: -249.648 Base-Backbone interact. energy: -1.631 local terms energy: -268.398708 where: bonds (distance) C4'-P energy: -53.548 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -60.363 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -72.146 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1048.992723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.992723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.792723 (E_RNA) where: Base-Base interactions energy: -616.554 where: short stacking energy: -233.634 Base-Backbone interact. energy: 1.601 local terms energy: -255.839849 where: bonds (distance) C4'-P energy: -57.912 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -56.847 flat angles P-C4'-P energy: -34.925 tors. eta vs tors. theta energy: -59.396 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1000.572287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.572287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.972287 (E_RNA) where: Base-Base interactions energy: -569.131 where: short stacking energy: -228.912 Base-Backbone interact. energy: -0.483 local terms energy: -256.358101 where: bonds (distance) C4'-P energy: -44.808 bonds (distance) P-C4' energy: -57.660 flat angles C4'-P-C4' energy: -59.983 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -65.904 Dist. restrs. and SS energy: -174.600 (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: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -985.791995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.791995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.591995 (E_RNA) where: Base-Base interactions energy: -564.165 where: short stacking energy: -214.237 Base-Backbone interact. energy: -0.118 local terms energy: -243.308759 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -55.486 flat angles C4'-P-C4' energy: -54.239 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -58.868 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -953.664350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.664350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.264350 (E_RNA) where: Base-Base interactions energy: -527.017 where: short stacking energy: -206.415 Base-Backbone interact. energy: 0.098 local terms energy: -250.344789 where: bonds (distance) C4'-P energy: -48.540 bonds (distance) P-C4' energy: -59.119 flat angles C4'-P-C4' energy: -42.225 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -65.227 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -916.939940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.939940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.139940 (E_RNA) where: Base-Base interactions energy: -531.480 where: short stacking energy: -193.332 Base-Backbone interact. energy: -2.237 local terms energy: -210.422252 where: bonds (distance) C4'-P energy: -49.560 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -880.346109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.346109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.146109 (E_RNA) where: Base-Base interactions energy: -491.946 where: short stacking energy: -177.520 Base-Backbone interact. energy: -0.420 local terms energy: -209.779912 where: bonds (distance) C4'-P energy: -46.110 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -56.614 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1150.011857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.011857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.011857 (E_RNA) where: Base-Base interactions energy: -675.017 where: short stacking energy: -274.668 Base-Backbone interact. energy: -1.907 local terms energy: -293.087956 where: bonds (distance) C4'-P energy: -57.150 bonds (distance) P-C4' energy: -58.768 flat angles C4'-P-C4' energy: -58.211 flat angles P-C4'-P energy: -39.696 tors. eta vs tors. theta energy: -79.262 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1106.936359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.936359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.336359 (E_RNA) where: Base-Base interactions energy: -641.350 where: short stacking energy: -264.349 Base-Backbone interact. energy: 0.024 local terms energy: -291.010903 where: bonds (distance) C4'-P energy: -56.530 bonds (distance) P-C4' energy: -54.714 flat angles C4'-P-C4' energy: -69.318 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -73.422 Dist. restrs. and SS energy: -174.600 (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: 332 Temperature: 1.000000 Total energy: -1103.457244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.457244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.857244 (E_RNA) where: Base-Base interactions energy: -636.125 where: short stacking energy: -253.250 Base-Backbone interact. energy: -1.115 local terms energy: -291.616328 where: bonds (distance) C4'-P energy: -55.742 bonds (distance) P-C4' energy: -54.782 flat angles C4'-P-C4' energy: -57.116 flat angles P-C4'-P energy: -49.459 tors. eta vs tors. theta energy: -74.518 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1085.411960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.411960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.211960 (E_RNA) where: Base-Base interactions energy: -630.984 where: short stacking energy: -259.942 Base-Backbone interact. energy: 0.121 local terms energy: -276.348467 where: bonds (distance) C4'-P energy: -46.397 bonds (distance) P-C4' energy: -51.741 flat angles C4'-P-C4' energy: -63.389 flat angles P-C4'-P energy: -33.789 tors. eta vs tors. theta energy: -81.032 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1014.720676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.720676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.320676 (E_RNA) where: Base-Base interactions energy: -588.711 where: short stacking energy: -235.752 Base-Backbone interact. energy: -2.728 local terms energy: -246.881393 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -55.942 flat angles P-C4'-P energy: -37.866 tors. eta vs tors. theta energy: -63.345 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1024.424960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.424960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.824960 (E_RNA) where: Base-Base interactions energy: -590.239 where: short stacking energy: -229.626 Base-Backbone interact. energy: 2.312 local terms energy: -261.897704 where: bonds (distance) C4'-P energy: -49.117 bonds (distance) P-C4' energy: -50.824 flat angles C4'-P-C4' energy: -61.759 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -65.922 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -967.523619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.523619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.723619 (E_RNA) where: Base-Base interactions energy: -551.674 where: short stacking energy: -227.063 Base-Backbone interact. energy: -0.225 local terms energy: -242.824962 where: bonds (distance) C4'-P energy: -44.434 bonds (distance) P-C4' energy: -45.331 flat angles C4'-P-C4' energy: -56.604 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -62.719 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -956.701927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.701927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.901927 (E_RNA) where: Base-Base interactions energy: -551.787 where: short stacking energy: -201.983 Base-Backbone interact. energy: 1.560 local terms energy: -233.674869 where: bonds (distance) C4'-P energy: -47.285 bonds (distance) P-C4' energy: -47.714 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -40.181 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -916.823280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.823280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.423280 (E_RNA) where: Base-Base interactions energy: -515.762 where: short stacking energy: -182.654 Base-Backbone interact. energy: 0.315 local terms energy: -224.976477 where: bonds (distance) C4'-P energy: -51.743 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -44.959 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -909.854381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.854381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.054381 (E_RNA) where: Base-Base interactions energy: -511.638 where: short stacking energy: -213.105 Base-Backbone interact. energy: 0.673 local terms energy: -226.090030 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -48.827 flat angles P-C4'-P energy: -40.103 tors. eta vs tors. theta energy: -55.893 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1147.821032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.821032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.621032 (E_RNA) where: Base-Base interactions energy: -667.122 where: short stacking energy: -278.097 Base-Backbone interact. energy: -0.200 local terms energy: -302.299198 where: bonds (distance) C4'-P energy: -54.534 bonds (distance) P-C4' energy: -53.071 flat angles C4'-P-C4' energy: -58.553 flat angles P-C4'-P energy: -48.747 tors. eta vs tors. theta energy: -87.394 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1113.991266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.991266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.791266 (E_RNA) where: Base-Base interactions energy: -648.189 where: short stacking energy: -260.103 Base-Backbone interact. energy: -0.212 local terms energy: -287.389960 where: bonds (distance) C4'-P energy: -51.262 bonds (distance) P-C4' energy: -55.315 flat angles C4'-P-C4' energy: -59.806 flat angles P-C4'-P energy: -42.148 tors. eta vs tors. theta energy: -78.859 Dist. restrs. and SS energy: -178.200 (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: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1116.346942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.346942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.146942 (E_RNA) where: Base-Base interactions energy: -669.549 where: short stacking energy: -260.149 Base-Backbone interact. energy: -0.549 local terms energy: -268.049170 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -47.933 flat angles C4'-P-C4' energy: -56.675 flat angles P-C4'-P energy: -41.986 tors. eta vs tors. theta energy: -76.976 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1065.850000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.850000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.650000 (E_RNA) where: Base-Base interactions energy: -599.199 where: short stacking energy: -250.846 Base-Backbone interact. energy: -0.387 local terms energy: -288.064006 where: bonds (distance) C4'-P energy: -52.741 bonds (distance) P-C4' energy: -52.586 flat angles C4'-P-C4' energy: -59.809 flat angles P-C4'-P energy: -45.017 tors. eta vs tors. theta energy: -77.911 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1014.243252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.243252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.243252 (E_RNA) where: Base-Base interactions energy: -577.576 where: short stacking energy: -237.459 Base-Backbone interact. energy: -0.980 local terms energy: -255.686394 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -46.024 flat angles C4'-P-C4' energy: -63.245 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -70.453 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1042.588924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.588924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.388924 (E_RNA) where: Base-Base interactions energy: -619.515 where: short stacking energy: -251.622 Base-Backbone interact. energy: -0.407 local terms energy: -244.466830 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -51.157 flat angles P-C4'-P energy: -39.309 tors. eta vs tors. theta energy: -70.947 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -965.651792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.651792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.651792 (E_RNA) where: Base-Base interactions energy: -562.449 where: short stacking energy: -204.427 Base-Backbone interact. energy: -0.152 local terms energy: -223.051189 where: bonds (distance) C4'-P energy: -36.240 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -48.406 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -53.978 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -919.778424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.778424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.578424 (E_RNA) where: Base-Base interactions energy: -543.541 where: short stacking energy: -212.876 Base-Backbone interact. energy: 0.312 local terms energy: -198.350017 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -938.236145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.236145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.836145 (E_RNA) where: Base-Base interactions energy: -532.832 where: short stacking energy: -202.493 Base-Backbone interact. energy: -0.891 local terms energy: -228.113309 where: bonds (distance) C4'-P energy: -45.334 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -50.987 flat angles P-C4'-P energy: -41.645 tors. eta vs tors. theta energy: -56.562 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -906.931320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.931320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.531320 (E_RNA) where: Base-Base interactions energy: -529.489 where: short stacking energy: -208.764 Base-Backbone interact. energy: -0.702 local terms energy: -200.339999 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -57.726 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1140.106589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.106589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.906589 (E_RNA) where: Base-Base interactions energy: -674.469 where: short stacking energy: -266.006 Base-Backbone interact. energy: -0.634 local terms energy: -286.804281 where: bonds (distance) C4'-P energy: -49.247 bonds (distance) P-C4' energy: -52.692 flat angles C4'-P-C4' energy: -64.969 flat angles P-C4'-P energy: -42.235 tors. eta vs tors. theta energy: -77.662 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1107.507860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.507860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.507860 (E_RNA) where: Base-Base interactions energy: -639.923 where: short stacking energy: -256.225 Base-Backbone interact. energy: 0.493 local terms energy: -288.077515 where: bonds (distance) C4'-P energy: -51.983 bonds (distance) P-C4' energy: -61.971 flat angles C4'-P-C4' energy: -57.235 flat angles P-C4'-P energy: -40.541 tors. eta vs tors. theta energy: -76.347 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1106.491216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.491216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.891216 (E_RNA) where: Base-Base interactions energy: -646.322 where: short stacking energy: -263.808 Base-Backbone interact. energy: -1.674 local terms energy: -283.894704 where: bonds (distance) C4'-P energy: -50.871 bonds (distance) P-C4' energy: -58.105 flat angles C4'-P-C4' energy: -55.719 flat angles P-C4'-P energy: -40.071 tors. eta vs tors. theta energy: -79.128 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1045.007567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.007567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.007567 (E_RNA) where: Base-Base interactions energy: -598.594 where: short stacking energy: -248.139 Base-Backbone interact. energy: -1.258 local terms energy: -265.155742 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -56.090 flat angles C4'-P-C4' energy: -59.820 flat angles P-C4'-P energy: -38.364 tors. eta vs tors. theta energy: -66.782 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1037.221470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.221470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.221470 (E_RNA) where: Base-Base interactions energy: -606.502 where: short stacking energy: -226.352 Base-Backbone interact. energy: -0.395 local terms energy: -250.324561 where: bonds (distance) C4'-P energy: -52.673 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -51.719 flat angles P-C4'-P energy: -39.048 tors. eta vs tors. theta energy: -59.351 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -990.491701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.491701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.091701 (E_RNA) where: Base-Base interactions energy: -580.411 where: short stacking energy: -220.200 Base-Backbone interact. energy: 0.850 local terms energy: -234.531512 where: bonds (distance) C4'-P energy: -50.009 bonds (distance) P-C4' energy: -53.203 flat angles C4'-P-C4' energy: -44.100 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -59.759 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -943.580683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.580683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.380683 (E_RNA) where: Base-Base interactions energy: -551.624 where: short stacking energy: -213.463 Base-Backbone interact. energy: -1.675 local terms energy: -212.081348 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -34.349 flat angles C4'-P-C4' energy: -44.906 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -61.202 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -947.730547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.730547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.730547 (E_RNA) where: Base-Base interactions energy: -547.899 where: short stacking energy: -212.183 Base-Backbone interact. energy: -0.641 local terms energy: -228.190377 where: bonds (distance) C4'-P energy: -53.714 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -49.875 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -63.432 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -934.292058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.292058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.692058 (E_RNA) where: Base-Base interactions energy: -558.040 where: short stacking energy: -214.701 Base-Backbone interact. energy: -0.887 local terms energy: -200.764976 where: bonds (distance) C4'-P energy: -39.164 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -54.339 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -55.395 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -893.038766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.038766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.038766 (E_RNA) where: Base-Base interactions energy: -488.583 where: short stacking energy: -177.196 Base-Backbone interact. energy: -0.878 local terms energy: -223.577928 where: bonds (distance) C4'-P energy: -47.430 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -48.829 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1149.799344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.799344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.399344 (E_RNA) where: Base-Base interactions energy: -668.480 where: short stacking energy: -274.323 Base-Backbone interact. energy: -3.140 local terms energy: -301.779160 where: bonds (distance) C4'-P energy: -56.541 bonds (distance) P-C4' energy: -54.879 flat angles C4'-P-C4' energy: -69.598 flat angles P-C4'-P energy: -39.770 tors. eta vs tors. theta energy: -80.991 Dist. restrs. and SS energy: -176.400 (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: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1118.444892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.444892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.244892 (E_RNA) where: Base-Base interactions energy: -634.956 where: short stacking energy: -259.830 Base-Backbone interact. energy: -0.557 local terms energy: -304.732158 where: bonds (distance) C4'-P energy: -58.731 bonds (distance) P-C4' energy: -61.788 flat angles C4'-P-C4' energy: -61.381 flat angles P-C4'-P energy: -41.546 tors. eta vs tors. theta energy: -81.286 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1106.897890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.897890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.897890 (E_RNA) where: Base-Base interactions energy: -642.082 where: short stacking energy: -255.922 Base-Backbone interact. energy: -0.301 local terms energy: -284.514161 where: bonds (distance) C4'-P energy: -59.616 bonds (distance) P-C4' energy: -52.861 flat angles C4'-P-C4' energy: -62.668 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -74.373 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1043.524740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.524740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.324740 (E_RNA) where: Base-Base interactions energy: -600.991 where: short stacking energy: -235.759 Base-Backbone interact. energy: -2.001 local terms energy: -262.332766 where: bonds (distance) C4'-P energy: -52.799 bonds (distance) P-C4' energy: -57.887 flat angles C4'-P-C4' energy: -49.458 flat angles P-C4'-P energy: -37.090 tors. eta vs tors. theta energy: -65.099 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1027.346124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.346124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.146124 (E_RNA) where: Base-Base interactions energy: -581.943 where: short stacking energy: -240.217 Base-Backbone interact. energy: 1.311 local terms energy: -268.513689 where: bonds (distance) C4'-P energy: -44.220 bonds (distance) P-C4' energy: -59.020 flat angles C4'-P-C4' energy: -61.586 flat angles P-C4'-P energy: -41.972 tors. eta vs tors. theta energy: -61.716 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -992.170240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.170240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.970240 (E_RNA) where: Base-Base interactions energy: -563.652 where: short stacking energy: -221.004 Base-Backbone interact. energy: -0.237 local terms energy: -250.081474 where: bonds (distance) C4'-P energy: -51.186 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -59.432 flat angles P-C4'-P energy: -37.730 tors. eta vs tors. theta energy: -56.558 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -958.475838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.475838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.075838 (E_RNA) where: Base-Base interactions energy: -548.657 where: short stacking energy: -212.738 Base-Backbone interact. energy: 0.505 local terms energy: -233.924024 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -49.268 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -40.847 tors. eta vs tors. theta energy: -53.248 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -951.851303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.851303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.451303 (E_RNA) where: Base-Base interactions energy: -539.416 where: short stacking energy: -209.261 Base-Backbone interact. energy: -1.086 local terms energy: -234.949519 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -35.916 tors. eta vs tors. theta energy: -63.907 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -939.392652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.392652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.992652 (E_RNA) where: Base-Base interactions energy: -529.892 where: short stacking energy: -212.459 Base-Backbone interact. energy: -1.141 local terms energy: -231.960508 where: bonds (distance) C4'-P energy: -51.704 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -59.974 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -910.387662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.387662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.387662 (E_RNA) where: Base-Base interactions energy: -511.463 where: short stacking energy: -207.383 Base-Backbone interact. energy: 2.564 local terms energy: -230.488329 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -56.307 flat angles C4'-P-C4' energy: -43.793 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -62.592 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1128.000069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.000069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.800069 (E_RNA) where: Base-Base interactions energy: -659.626 where: short stacking energy: -278.910 Base-Backbone interact. energy: 0.321 local terms energy: -290.495570 where: bonds (distance) C4'-P energy: -49.024 bonds (distance) P-C4' energy: -53.834 flat angles C4'-P-C4' energy: -64.622 flat angles P-C4'-P energy: -41.391 tors. eta vs tors. theta energy: -81.625 Dist. restrs. and SS energy: -178.200 (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: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1122.660015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.660015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.660015 (E_RNA) where: Base-Base interactions energy: -649.241 where: short stacking energy: -260.847 Base-Backbone interact. energy: -0.759 local terms energy: -292.659937 where: bonds (distance) C4'-P energy: -53.514 bonds (distance) P-C4' energy: -58.821 flat angles C4'-P-C4' energy: -59.226 flat angles P-C4'-P energy: -41.535 tors. eta vs tors. theta energy: -79.564 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1096.850762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.850762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.650762 (E_RNA) where: Base-Base interactions energy: -643.359 where: short stacking energy: -249.877 Base-Backbone interact. energy: 1.164 local terms energy: -276.455906 where: bonds (distance) C4'-P energy: -54.382 bonds (distance) P-C4' energy: -54.354 flat angles C4'-P-C4' energy: -61.187 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -72.212 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1059.037939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.037939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.837939 (E_RNA) where: Base-Base interactions energy: -597.871 where: short stacking energy: -245.038 Base-Backbone interact. energy: -0.064 local terms energy: -282.903024 where: bonds (distance) C4'-P energy: -59.791 bonds (distance) P-C4' energy: -58.426 flat angles C4'-P-C4' energy: -61.614 flat angles P-C4'-P energy: -35.941 tors. eta vs tors. theta energy: -67.130 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -995.435094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.435094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.235094 (E_RNA) where: Base-Base interactions energy: -571.548 where: short stacking energy: -234.057 Base-Backbone interact. energy: -0.690 local terms energy: -244.997080 where: bonds (distance) C4'-P energy: -43.251 bonds (distance) P-C4' energy: -51.640 flat angles C4'-P-C4' energy: -56.768 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -66.838 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -988.684332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.684332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.484332 (E_RNA) where: Base-Base interactions energy: -570.226 where: short stacking energy: -223.814 Base-Backbone interact. energy: -2.083 local terms energy: -238.174720 where: bonds (distance) C4'-P energy: -43.726 bonds (distance) P-C4' energy: -46.621 flat angles C4'-P-C4' energy: -47.723 flat angles P-C4'-P energy: -35.969 tors. eta vs tors. theta energy: -64.137 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -951.313564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.313564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.113564 (E_RNA) where: Base-Base interactions energy: -536.458 where: short stacking energy: -213.953 Base-Backbone interact. energy: 0.724 local terms energy: -237.378689 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -53.065 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -63.162 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -955.072712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.072712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.872712 (E_RNA) where: Base-Base interactions energy: -532.663 where: short stacking energy: -210.104 Base-Backbone interact. energy: -0.330 local terms energy: -243.880236 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -50.877 flat angles C4'-P-C4' energy: -60.052 flat angles P-C4'-P energy: -38.829 tors. eta vs tors. theta energy: -60.133 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -933.826985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.826985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.426985 (E_RNA) where: Base-Base interactions energy: -516.576 where: short stacking energy: -188.368 Base-Backbone interact. energy: -0.120 local terms energy: -240.731513 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -58.423 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -61.694 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -915.209594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.209594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.209594 (E_RNA) where: Base-Base interactions energy: -512.981 where: short stacking energy: -196.581 Base-Backbone interact. energy: -1.201 local terms energy: -221.027758 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -39.013 flat angles C4'-P-C4' energy: -50.924 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -60.288 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1139.385598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.385598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.585598 (E_RNA) where: Base-Base interactions energy: -671.949 where: short stacking energy: -280.728 Base-Backbone interact. energy: -0.241 local terms energy: -294.395938 where: bonds (distance) C4'-P energy: -57.262 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -61.401 flat angles P-C4'-P energy: -39.888 tors. eta vs tors. theta energy: -89.978 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1103.837619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.837619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.637619 (E_RNA) where: Base-Base interactions energy: -642.130 where: short stacking energy: -269.093 Base-Backbone interact. energy: -0.381 local terms energy: -283.126177 where: bonds (distance) C4'-P energy: -53.276 bonds (distance) P-C4' energy: -54.266 flat angles C4'-P-C4' energy: -56.031 flat angles P-C4'-P energy: -39.250 tors. eta vs tors. theta energy: -80.303 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1093.259646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.259646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.259646 (E_RNA) where: Base-Base interactions energy: -648.914 where: short stacking energy: -256.074 Base-Backbone interact. energy: -0.091 local terms energy: -264.254768 where: bonds (distance) C4'-P energy: -48.125 bonds (distance) P-C4' energy: -49.898 flat angles C4'-P-C4' energy: -53.284 flat angles P-C4'-P energy: -41.065 tors. eta vs tors. theta energy: -71.883 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1043.761738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.761738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.361738 (E_RNA) where: Base-Base interactions energy: -600.376 where: short stacking energy: -244.101 Base-Backbone interact. energy: -1.267 local terms energy: -265.719374 where: bonds (distance) C4'-P energy: -56.340 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -55.151 flat angles P-C4'-P energy: -43.830 tors. eta vs tors. theta energy: -65.041 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1027.874271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.874271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.874271 (E_RNA) where: Base-Base interactions energy: -588.796 where: short stacking energy: -237.199 Base-Backbone interact. energy: 0.621 local terms energy: -259.698446 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -54.324 flat angles C4'-P-C4' energy: -55.417 flat angles P-C4'-P energy: -36.360 tors. eta vs tors. theta energy: -73.221 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -999.028620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.028620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.028620 (E_RNA) where: Base-Base interactions energy: -576.563 where: short stacking energy: -216.814 Base-Backbone interact. energy: -3.241 local terms energy: -239.224857 where: bonds (distance) C4'-P energy: -47.861 bonds (distance) P-C4' energy: -47.684 flat angles C4'-P-C4' energy: -53.885 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -57.636 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -946.274871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.274871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.874871 (E_RNA) where: Base-Base interactions energy: -551.031 where: short stacking energy: -204.313 Base-Backbone interact. energy: -0.233 local terms energy: -218.610682 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -52.365 flat angles C4'-P-C4' energy: -47.409 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -53.984 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -943.359498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.359498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.559498 (E_RNA) where: Base-Base interactions energy: -530.999 where: short stacking energy: -207.046 Base-Backbone interact. energy: 0.788 local terms energy: -240.348959 where: bonds (distance) C4'-P energy: -49.563 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -50.052 flat angles P-C4'-P energy: -38.527 tors. eta vs tors. theta energy: -57.514 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -937.363527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.363527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.763527 (E_RNA) where: Base-Base interactions energy: -525.875 where: short stacking energy: -207.293 Base-Backbone interact. energy: -0.780 local terms energy: -236.108261 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -46.593 flat angles C4'-P-C4' energy: -62.437 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -56.605 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -912.908015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.908015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.108015 (E_RNA) where: Base-Base interactions energy: -514.286 where: short stacking energy: -184.237 Base-Backbone interact. energy: -0.461 local terms energy: -225.361155 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -57.595 flat angles C4'-P-C4' energy: -55.292 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -59.134 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1123.968730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.968730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.968730 (E_RNA) where: Base-Base interactions energy: -663.944 where: short stacking energy: -268.809 Base-Backbone interact. energy: 0.051 local terms energy: -280.075166 where: bonds (distance) C4'-P energy: -55.335 bonds (distance) P-C4' energy: -50.180 flat angles C4'-P-C4' energy: -54.235 flat angles P-C4'-P energy: -41.036 tors. eta vs tors. theta energy: -79.289 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1119.255251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.255251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.455251 (E_RNA) where: Base-Base interactions energy: -653.169 where: short stacking energy: -276.127 Base-Backbone interact. energy: -1.630 local terms energy: -291.655482 where: bonds (distance) C4'-P energy: -59.233 bonds (distance) P-C4' energy: -54.951 flat angles C4'-P-C4' energy: -62.735 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -81.918 Dist. restrs. and SS energy: -172.800 (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: 338 Temperature: 1.000000 Total energy: -1090.347165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.347165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.347165 (E_RNA) where: Base-Base interactions energy: -639.422 where: short stacking energy: -252.094 Base-Backbone interact. energy: -0.687 local terms energy: -270.237557 where: bonds (distance) C4'-P energy: -58.276 bonds (distance) P-C4' energy: -55.791 flat angles C4'-P-C4' energy: -57.635 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -70.987 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1043.517907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.517907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.317907 (E_RNA) where: Base-Base interactions energy: -601.380 where: short stacking energy: -245.481 Base-Backbone interact. energy: -0.772 local terms energy: -263.166664 where: bonds (distance) C4'-P energy: -49.014 bonds (distance) P-C4' energy: -53.944 flat angles C4'-P-C4' energy: -55.349 flat angles P-C4'-P energy: -36.934 tors. eta vs tors. theta energy: -67.926 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1023.734465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.734465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.534465 (E_RNA) where: Base-Base interactions energy: -585.001 where: short stacking energy: -220.420 Base-Backbone interact. energy: -1.799 local terms energy: -258.735151 where: bonds (distance) C4'-P energy: -50.425 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -61.149 flat angles P-C4'-P energy: -43.118 tors. eta vs tors. theta energy: -56.057 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1022.652009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.652009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.452009 (E_RNA) where: Base-Base interactions energy: -578.694 where: short stacking energy: -231.089 Base-Backbone interact. energy: -1.204 local terms energy: -264.553843 where: bonds (distance) C4'-P energy: -51.092 bonds (distance) P-C4' energy: -58.978 flat angles C4'-P-C4' energy: -46.268 flat angles P-C4'-P energy: -41.015 tors. eta vs tors. theta energy: -67.201 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -936.544971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.544971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.344971 (E_RNA) where: Base-Base interactions energy: -533.270 where: short stacking energy: -200.063 Base-Backbone interact. energy: -1.688 local terms energy: -223.386466 where: bonds (distance) C4'-P energy: -37.704 bonds (distance) P-C4' energy: -47.940 flat angles C4'-P-C4' energy: -53.533 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -931.676742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.676742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.076742 (E_RNA) where: Base-Base interactions energy: -525.438 where: short stacking energy: -208.014 Base-Backbone interact. energy: -0.740 local terms energy: -230.899170 where: bonds (distance) C4'-P energy: -43.176 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -57.348 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -56.122 Dist. restrs. and SS energy: -174.600 (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: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -969.225202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.225202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.025202 (E_RNA) where: Base-Base interactions energy: -566.759 where: short stacking energy: -222.997 Base-Backbone interact. energy: -1.242 local terms energy: -223.024547 where: bonds (distance) C4'-P energy: -38.582 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -51.118 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -62.829 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -922.997561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.997561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.597561 (E_RNA) where: Base-Base interactions energy: -503.975 where: short stacking energy: -202.749 Base-Backbone interact. energy: -2.369 local terms energy: -240.253936 where: bonds (distance) C4'-P energy: -46.727 bonds (distance) P-C4' energy: -46.688 flat angles C4'-P-C4' energy: -55.074 flat angles P-C4'-P energy: -30.713 tors. eta vs tors. theta energy: -61.052 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1148.195086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.195086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.195086 (E_RNA) where: Base-Base interactions energy: -673.883 where: short stacking energy: -276.636 Base-Backbone interact. energy: -0.633 local terms energy: -293.679139 where: bonds (distance) C4'-P energy: -54.513 bonds (distance) P-C4' energy: -53.486 flat angles C4'-P-C4' energy: -63.075 flat angles P-C4'-P energy: -44.637 tors. eta vs tors. theta energy: -77.968 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1113.921783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.921783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.721783 (E_RNA) where: Base-Base interactions energy: -651.675 where: short stacking energy: -245.904 Base-Backbone interact. energy: -0.166 local terms energy: -283.880167 where: bonds (distance) C4'-P energy: -54.290 bonds (distance) P-C4' energy: -59.045 flat angles C4'-P-C4' energy: -55.951 flat angles P-C4'-P energy: -38.747 tors. eta vs tors. theta energy: -75.847 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1070.981942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.981942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.781942 (E_RNA) where: Base-Base interactions energy: -630.229 where: short stacking energy: -256.426 Base-Backbone interact. energy: -0.588 local terms energy: -261.965279 where: bonds (distance) C4'-P energy: -50.790 bonds (distance) P-C4' energy: -45.774 flat angles C4'-P-C4' energy: -57.529 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -75.852 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1042.826190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.826190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.626190 (E_RNA) where: Base-Base interactions energy: -588.961 where: short stacking energy: -243.022 Base-Backbone interact. energy: 0.176 local terms energy: -275.840606 where: bonds (distance) C4'-P energy: -54.306 bonds (distance) P-C4' energy: -53.609 flat angles C4'-P-C4' energy: -58.991 flat angles P-C4'-P energy: -37.607 tors. eta vs tors. theta energy: -71.329 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1031.785745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.785745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.185745 (E_RNA) where: Base-Base interactions energy: -599.318 where: short stacking energy: -228.647 Base-Backbone interact. energy: 1.180 local terms energy: -259.047948 where: bonds (distance) C4'-P energy: -53.310 bonds (distance) P-C4' energy: -49.449 flat angles C4'-P-C4' energy: -59.010 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -61.072 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -961.493571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.493571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.093571 (E_RNA) where: Base-Base interactions energy: -574.059 where: short stacking energy: -225.814 Base-Backbone interact. energy: 1.209 local terms energy: -212.243539 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -52.182 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -992.135444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.135444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.735444 (E_RNA) where: Base-Base interactions energy: -568.426 where: short stacking energy: -228.275 Base-Backbone interact. energy: -2.369 local terms energy: -244.940188 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -54.626 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -65.526 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -946.091452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.091452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.091452 (E_RNA) where: Base-Base interactions energy: -536.027 where: short stacking energy: -209.159 Base-Backbone interact. energy: -1.423 local terms energy: -237.641253 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -48.876 flat angles C4'-P-C4' energy: -50.230 flat angles P-C4'-P energy: -36.227 tors. eta vs tors. theta energy: -57.029 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -936.691467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.691467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.091467 (E_RNA) where: Base-Base interactions energy: -541.040 where: short stacking energy: -202.194 Base-Backbone interact. energy: 4.132 local terms energy: -225.183374 where: bonds (distance) C4'-P energy: -45.395 bonds (distance) P-C4' energy: -54.382 flat angles C4'-P-C4' energy: -46.025 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -55.278 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -879.120831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.120831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.120831 (E_RNA) where: Base-Base interactions energy: -484.527 where: short stacking energy: -183.684 Base-Backbone interact. energy: 0.651 local terms energy: -215.244456 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -47.172 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -62.323 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1125.993161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.993161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.793161 (E_RNA) where: Base-Base interactions energy: -663.439 where: short stacking energy: -263.423 Base-Backbone interact. energy: -0.604 local terms energy: -283.750653 where: bonds (distance) C4'-P energy: -51.706 bonds (distance) P-C4' energy: -57.227 flat angles C4'-P-C4' energy: -64.066 flat angles P-C4'-P energy: -39.960 tors. eta vs tors. theta energy: -70.792 Dist. restrs. and SS energy: -178.200 (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: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1108.664915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.664915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.664915 (E_RNA) where: Base-Base interactions energy: -645.212 where: short stacking energy: -256.009 Base-Backbone interact. energy: 0.891 local terms energy: -284.343755 where: bonds (distance) C4'-P energy: -58.533 bonds (distance) P-C4' energy: -55.135 flat angles C4'-P-C4' energy: -55.035 flat angles P-C4'-P energy: -44.613 tors. eta vs tors. theta energy: -71.028 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1088.231214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.231214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.231214 (E_RNA) where: Base-Base interactions energy: -615.051 where: short stacking energy: -255.731 Base-Backbone interact. energy: -1.609 local terms energy: -291.570767 where: bonds (distance) C4'-P energy: -56.270 bonds (distance) P-C4' energy: -55.400 flat angles C4'-P-C4' energy: -53.793 flat angles P-C4'-P energy: -45.426 tors. eta vs tors. theta energy: -80.683 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1062.315223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.315223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.915223 (E_RNA) where: Base-Base interactions energy: -618.357 where: short stacking energy: -260.356 Base-Backbone interact. energy: -0.736 local terms energy: -266.821938 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -56.289 flat angles C4'-P-C4' energy: -51.081 flat angles P-C4'-P energy: -43.877 tors. eta vs tors. theta energy: -74.266 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1006.035479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.035479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.435479 (E_RNA) where: Base-Base interactions energy: -582.119 where: short stacking energy: -227.365 Base-Backbone interact. energy: -1.147 local terms energy: -248.169266 where: bonds (distance) C4'-P energy: -48.368 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -61.194 flat angles P-C4'-P energy: -38.045 tors. eta vs tors. theta energy: -57.549 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -984.426754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.426754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.226754 (E_RNA) where: Base-Base interactions energy: -555.849 where: short stacking energy: -226.261 Base-Backbone interact. energy: -0.926 local terms energy: -249.451089 where: bonds (distance) C4'-P energy: -50.080 bonds (distance) P-C4' energy: -46.761 flat angles C4'-P-C4' energy: -52.854 flat angles P-C4'-P energy: -37.942 tors. eta vs tors. theta energy: -61.815 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -979.606441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.606441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.406441 (E_RNA) where: Base-Base interactions energy: -566.027 where: short stacking energy: -223.426 Base-Backbone interact. energy: -0.415 local terms energy: -234.964480 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -51.808 flat angles C4'-P-C4' energy: -52.846 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -59.647 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -956.120218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.120218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.320218 (E_RNA) where: Base-Base interactions energy: -543.395 where: short stacking energy: -221.668 Base-Backbone interact. energy: 1.379 local terms energy: -241.304699 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -55.095 flat angles C4'-P-C4' energy: -49.443 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -64.121 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -891.225072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.225072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.825072 (E_RNA) where: Base-Base interactions energy: -534.288 where: short stacking energy: -205.440 Base-Backbone interact. energy: -0.225 local terms energy: -189.311319 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -41.597 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -44.663 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -938.599254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.599254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.799254 (E_RNA) where: Base-Base interactions energy: -564.974 where: short stacking energy: -222.683 Base-Backbone interact. energy: -0.177 local terms energy: -200.648075 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -49.226 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -53.924 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1138.004787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.004787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.004787 (E_RNA) where: Base-Base interactions energy: -665.982 where: short stacking energy: -267.268 Base-Backbone interact. energy: 0.496 local terms energy: -292.519239 where: bonds (distance) C4'-P energy: -54.571 bonds (distance) P-C4' energy: -58.919 flat angles C4'-P-C4' energy: -61.010 flat angles P-C4'-P energy: -40.703 tors. eta vs tors. theta energy: -77.317 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1092.163113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.163113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.763113 (E_RNA) where: Base-Base interactions energy: -640.060 where: short stacking energy: -267.908 Base-Backbone interact. energy: -1.258 local terms energy: -274.444484 where: bonds (distance) C4'-P energy: -51.116 bonds (distance) P-C4' energy: -53.701 flat angles C4'-P-C4' energy: -55.639 flat angles P-C4'-P energy: -36.009 tors. eta vs tors. theta energy: -77.979 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1106.536426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.536426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.136426 (E_RNA) where: Base-Base interactions energy: -642.823 where: short stacking energy: -263.601 Base-Backbone interact. energy: 0.083 local terms energy: -287.397078 where: bonds (distance) C4'-P energy: -52.273 bonds (distance) P-C4' energy: -60.989 flat angles C4'-P-C4' energy: -61.256 flat angles P-C4'-P energy: -41.416 tors. eta vs tors. theta energy: -71.462 Dist. restrs. and SS energy: -176.400 (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: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1082.322335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.322335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.322335 (E_RNA) where: Base-Base interactions energy: -649.937 where: short stacking energy: -253.810 Base-Backbone interact. energy: -1.535 local terms energy: -250.850347 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -50.576 flat angles C4'-P-C4' energy: -53.727 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -73.332 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1001.369799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.369799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.369799 (E_RNA) where: Base-Base interactions energy: -561.846 where: short stacking energy: -228.613 Base-Backbone interact. energy: -1.866 local terms energy: -257.657257 where: bonds (distance) C4'-P energy: -46.174 bonds (distance) P-C4' energy: -52.477 flat angles C4'-P-C4' energy: -56.286 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -65.721 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -963.844228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.844228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.244228 (E_RNA) where: Base-Base interactions energy: -548.553 where: short stacking energy: -219.772 Base-Backbone interact. energy: 2.351 local terms energy: -243.042612 where: bonds (distance) C4'-P energy: -51.238 bonds (distance) P-C4' energy: -47.443 flat angles C4'-P-C4' energy: -48.225 flat angles P-C4'-P energy: -37.116 tors. eta vs tors. theta energy: -59.020 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -959.967135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.967135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.367135 (E_RNA) where: Base-Base interactions energy: -562.162 where: short stacking energy: -226.216 Base-Backbone interact. energy: 0.064 local terms energy: -223.268454 where: bonds (distance) C4'-P energy: -50.047 bonds (distance) P-C4' energy: -40.840 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -56.909 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -919.715538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.715538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.315538 (E_RNA) where: Base-Base interactions energy: -519.382 where: short stacking energy: -213.398 Base-Backbone interact. energy: -1.004 local terms energy: -222.929110 where: bonds (distance) C4'-P energy: -48.721 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -51.971 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -46.367 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -949.940565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.940565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.740565 (E_RNA) where: Base-Base interactions energy: -538.367 where: short stacking energy: -223.222 Base-Backbone interact. energy: -0.645 local terms energy: -232.728302 where: bonds (distance) C4'-P energy: -48.020 bonds (distance) P-C4' energy: -50.788 flat angles C4'-P-C4' energy: -51.148 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -61.137 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -879.217030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.217030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.417030 (E_RNA) where: Base-Base interactions energy: -495.175 where: short stacking energy: -192.243 Base-Backbone interact. energy: -1.335 local terms energy: -209.907209 where: bonds (distance) C4'-P energy: -45.224 bonds (distance) P-C4' energy: -48.285 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1148.247981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.247981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.047981 (E_RNA) where: Base-Base interactions energy: -680.983 where: short stacking energy: -271.095 Base-Backbone interact. energy: -1.580 local terms energy: -287.485607 where: bonds (distance) C4'-P energy: -50.627 bonds (distance) P-C4' energy: -56.461 flat angles C4'-P-C4' energy: -62.608 flat angles P-C4'-P energy: -42.597 tors. eta vs tors. theta energy: -75.193 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1082.805880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.805880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.205880 (E_RNA) where: Base-Base interactions energy: -636.889 where: short stacking energy: -252.002 Base-Backbone interact. energy: -0.430 local terms energy: -270.887173 where: bonds (distance) C4'-P energy: -49.223 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -49.476 flat angles P-C4'-P energy: -42.207 tors. eta vs tors. theta energy: -80.698 Dist. restrs. and SS energy: -174.600 (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: 342 Temperature: 1.000000 Total energy: -1089.881748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.881748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.281748 (E_RNA) where: Base-Base interactions energy: -633.655 where: short stacking energy: -256.919 Base-Backbone interact. energy: -2.586 local terms energy: -279.040659 where: bonds (distance) C4'-P energy: -50.512 bonds (distance) P-C4' energy: -50.412 flat angles C4'-P-C4' energy: -55.072 flat angles P-C4'-P energy: -44.495 tors. eta vs tors. theta energy: -78.549 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1074.411430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.411430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.411430 (E_RNA) where: Base-Base interactions energy: -621.617 where: short stacking energy: -265.234 Base-Backbone interact. energy: -1.642 local terms energy: -271.152008 where: bonds (distance) C4'-P energy: -47.195 bonds (distance) P-C4' energy: -57.368 flat angles C4'-P-C4' energy: -51.221 flat angles P-C4'-P energy: -39.004 tors. eta vs tors. theta energy: -76.364 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1036.850695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.850695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.850695 (E_RNA) where: Base-Base interactions energy: -589.598 where: short stacking energy: -236.695 Base-Backbone interact. energy: 0.850 local terms energy: -268.102511 where: bonds (distance) C4'-P energy: -57.875 bonds (distance) P-C4' energy: -49.525 flat angles C4'-P-C4' energy: -62.625 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -62.877 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -972.107423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.107423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.907423 (E_RNA) where: Base-Base interactions energy: -571.042 where: short stacking energy: -208.758 Base-Backbone interact. energy: 3.902 local terms energy: -226.767859 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -52.419 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -56.790 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -989.243188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.243188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.243188 (E_RNA) where: Base-Base interactions energy: -575.361 where: short stacking energy: -235.303 Base-Backbone interact. energy: 2.007 local terms energy: -235.889042 where: bonds (distance) C4'-P energy: -48.047 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -45.844 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -69.614 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -936.949066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.949066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.349066 (E_RNA) where: Base-Base interactions energy: -538.777 where: short stacking energy: -200.626 Base-Backbone interact. energy: -0.401 local terms energy: -223.171813 where: bonds (distance) C4'-P energy: -42.379 bonds (distance) P-C4' energy: -51.616 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -36.049 tors. eta vs tors. theta energy: -58.463 Dist. restrs. and SS energy: -174.600 (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: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -945.328582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.328582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.728582 (E_RNA) where: Base-Base interactions energy: -544.685 where: short stacking energy: -199.352 Base-Backbone interact. energy: 0.123 local terms energy: -226.167269 where: bonds (distance) C4'-P energy: -35.260 bonds (distance) P-C4' energy: -51.004 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -57.738 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -867.433456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.433456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.233456 (E_RNA) where: Base-Base interactions energy: -487.575 where: short stacking energy: -180.806 Base-Backbone interact. energy: 2.645 local terms energy: -204.303571 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -48.762 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: -31.892 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1156.746856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.746856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.746856 (E_RNA) where: Base-Base interactions energy: -666.807 where: short stacking energy: -273.461 Base-Backbone interact. energy: -0.516 local terms energy: -309.423990 where: bonds (distance) C4'-P energy: -58.161 bonds (distance) P-C4' energy: -57.128 flat angles C4'-P-C4' energy: -67.870 flat angles P-C4'-P energy: -44.570 tors. eta vs tors. theta energy: -81.696 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1098.617491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.617491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.217491 (E_RNA) where: Base-Base interactions energy: -643.206 where: short stacking energy: -263.505 Base-Backbone interact. energy: 0.597 local terms energy: -279.608543 where: bonds (distance) C4'-P energy: -52.077 bonds (distance) P-C4' energy: -55.155 flat angles C4'-P-C4' energy: -61.209 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -78.243 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1074.242782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.242782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.842782 (E_RNA) where: Base-Base interactions energy: -630.665 where: short stacking energy: -272.830 Base-Backbone interact. energy: -0.924 local terms energy: -266.253653 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -54.619 flat angles C4'-P-C4' energy: -53.877 flat angles P-C4'-P energy: -35.078 tors. eta vs tors. theta energy: -78.015 Dist. restrs. and SS energy: -176.400 (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: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1063.745584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.745584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.745584 (E_RNA) where: Base-Base interactions energy: -607.149 where: short stacking energy: -242.260 Base-Backbone interact. energy: -1.454 local terms energy: -275.142546 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -62.457 flat angles C4'-P-C4' energy: -55.062 flat angles P-C4'-P energy: -38.089 tors. eta vs tors. theta energy: -72.043 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1043.418055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.418055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.618055 (E_RNA) where: Base-Base interactions energy: -594.641 where: short stacking energy: -237.123 Base-Backbone interact. energy: -1.974 local terms energy: -274.002903 where: bonds (distance) C4'-P energy: -49.228 bonds (distance) P-C4' energy: -54.986 flat angles C4'-P-C4' energy: -59.994 flat angles P-C4'-P energy: -43.467 tors. eta vs tors. theta energy: -66.329 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1025.935893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.935893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.935893 (E_RNA) where: Base-Base interactions energy: -593.201 where: short stacking energy: -227.853 Base-Backbone interact. energy: -1.218 local terms energy: -251.517293 where: bonds (distance) C4'-P energy: -55.613 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -53.698 flat angles P-C4'-P energy: -34.419 tors. eta vs tors. theta energy: -65.134 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -966.927720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.927720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.727720 (E_RNA) where: Base-Base interactions energy: -552.040 where: short stacking energy: -204.431 Base-Backbone interact. energy: -0.607 local terms energy: -236.081079 where: bonds (distance) C4'-P energy: -50.983 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -62.710 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -953.834330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.834330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.634330 (E_RNA) where: Base-Base interactions energy: -548.794 where: short stacking energy: -218.196 Base-Backbone interact. energy: -1.680 local terms energy: -225.161167 where: bonds (distance) C4'-P energy: -40.555 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -49.472 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -56.336 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -898.287853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.287853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.087853 (E_RNA) where: Base-Base interactions energy: -525.475 where: short stacking energy: -210.294 Base-Backbone interact. energy: -0.688 local terms energy: -193.924867 where: bonds (distance) C4'-P energy: -48.849 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -40.490 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -45.203 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -904.615114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.615114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.415114 (E_RNA) where: Base-Base interactions energy: -521.500 where: short stacking energy: -196.880 Base-Backbone interact. energy: 2.875 local terms energy: -207.790404 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -47.552 flat angles C4'-P-C4' energy: -51.647 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1124.980217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.980217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.580217 (E_RNA) where: Base-Base interactions energy: -654.432 where: short stacking energy: -262.668 Base-Backbone interact. energy: -0.282 local terms energy: -293.865524 where: bonds (distance) C4'-P energy: -52.826 bonds (distance) P-C4' energy: -53.482 flat angles C4'-P-C4' energy: -62.805 flat angles P-C4'-P energy: -44.936 tors. eta vs tors. theta energy: -79.817 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1128.148781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.148781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.748781 (E_RNA) where: Base-Base interactions energy: -654.371 where: short stacking energy: -278.743 Base-Backbone interact. energy: -1.185 local terms energy: -296.191948 where: bonds (distance) C4'-P energy: -43.838 bonds (distance) P-C4' energy: -61.741 flat angles C4'-P-C4' energy: -65.629 flat angles P-C4'-P energy: -41.655 tors. eta vs tors. theta energy: -83.329 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1081.798481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.798481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.398481 (E_RNA) where: Base-Base interactions energy: -634.656 where: short stacking energy: -261.086 Base-Backbone interact. energy: 1.303 local terms energy: -272.045698 where: bonds (distance) C4'-P energy: -57.383 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -54.375 flat angles P-C4'-P energy: -40.615 tors. eta vs tors. theta energy: -74.406 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1060.145132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.145132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.145132 (E_RNA) where: Base-Base interactions energy: -610.111 where: short stacking energy: -246.743 Base-Backbone interact. energy: -1.062 local terms energy: -268.972567 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -52.269 flat angles C4'-P-C4' energy: -54.907 flat angles P-C4'-P energy: -34.786 tors. eta vs tors. theta energy: -82.611 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1049.493059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.493059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.893059 (E_RNA) where: Base-Base interactions energy: -615.422 where: short stacking energy: -241.732 Base-Backbone interact. energy: -1.389 local terms energy: -258.082292 where: bonds (distance) C4'-P energy: -52.001 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -59.788 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -69.582 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -991.304804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.304804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.904804 (E_RNA) where: Base-Base interactions energy: -565.122 where: short stacking energy: -212.502 Base-Backbone interact. energy: 4.078 local terms energy: -253.861563 where: bonds (distance) C4'-P energy: -47.901 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -60.312 flat angles P-C4'-P energy: -40.140 tors. eta vs tors. theta energy: -59.931 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -929.262893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.262893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.462893 (E_RNA) where: Base-Base interactions energy: -549.810 where: short stacking energy: -210.843 Base-Backbone interact. energy: -0.073 local terms energy: -206.579899 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -37.826 flat angles C4'-P-C4' energy: -48.351 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -56.951 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -955.283022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.283022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.283022 (E_RNA) where: Base-Base interactions energy: -536.511 where: short stacking energy: -214.952 Base-Backbone interact. energy: -1.672 local terms energy: -237.100402 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -46.447 flat angles C4'-P-C4' energy: -54.318 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -61.291 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -913.679246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.679246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.479246 (E_RNA) where: Base-Base interactions energy: -513.725 where: short stacking energy: -196.462 Base-Backbone interact. energy: -1.867 local terms energy: -219.886869 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -49.266 flat angles C4'-P-C4' energy: -50.237 flat angles P-C4'-P energy: -39.858 tors. eta vs tors. theta energy: -44.149 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -914.005450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.005450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.005450 (E_RNA) where: Base-Base interactions energy: -519.828 where: short stacking energy: -191.748 Base-Backbone interact. energy: -0.538 local terms energy: -213.639518 where: bonds (distance) C4'-P energy: -43.912 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -55.512 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1137.989073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.989073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.789073 (E_RNA) where: Base-Base interactions energy: -665.171 where: short stacking energy: -253.090 Base-Backbone interact. energy: 1.063 local terms energy: -295.681753 where: bonds (distance) C4'-P energy: -51.243 bonds (distance) P-C4' energy: -63.007 flat angles C4'-P-C4' energy: -68.081 flat angles P-C4'-P energy: -37.580 tors. eta vs tors. theta energy: -75.771 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1108.433850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.433850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.433850 (E_RNA) where: Base-Base interactions energy: -655.958 where: short stacking energy: -254.445 Base-Backbone interact. energy: 0.528 local terms energy: -273.004141 where: bonds (distance) C4'-P energy: -55.130 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -52.049 flat angles P-C4'-P energy: -37.449 tors. eta vs tors. theta energy: -79.640 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1088.487546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.487546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.087546 (E_RNA) where: Base-Base interactions energy: -630.417 where: short stacking energy: -245.898 Base-Backbone interact. energy: 3.940 local terms energy: -285.610387 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -56.679 flat angles C4'-P-C4' energy: -62.340 flat angles P-C4'-P energy: -45.384 tors. eta vs tors. theta energy: -73.824 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1091.983161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.983161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.583161 (E_RNA) where: Base-Base interactions energy: -635.954 where: short stacking energy: -264.783 Base-Backbone interact. energy: -1.069 local terms energy: -278.559359 where: bonds (distance) C4'-P energy: -49.741 bonds (distance) P-C4' energy: -55.435 flat angles C4'-P-C4' energy: -52.128 flat angles P-C4'-P energy: -41.260 tors. eta vs tors. theta energy: -79.996 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1026.040436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.040436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.840436 (E_RNA) where: Base-Base interactions energy: -610.462 where: short stacking energy: -256.738 Base-Backbone interact. energy: -1.003 local terms energy: -236.375666 where: bonds (distance) C4'-P energy: -39.016 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -46.103 flat angles P-C4'-P energy: -40.354 tors. eta vs tors. theta energy: -72.445 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -988.482513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.482513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.682513 (E_RNA) where: Base-Base interactions energy: -566.193 where: short stacking energy: -224.924 Base-Backbone interact. energy: 0.492 local terms energy: -249.981978 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -60.527 flat angles C4'-P-C4' energy: -47.277 flat angles P-C4'-P energy: -43.027 tors. eta vs tors. theta energy: -59.558 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -928.823020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.823020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.423020 (E_RNA) where: Base-Base interactions energy: -537.865 where: short stacking energy: -191.654 Base-Backbone interact. energy: -0.951 local terms energy: -213.606665 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -50.486 flat angles C4'-P-C4' energy: -55.287 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -43.446 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -941.487405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.487405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.487405 (E_RNA) where: Base-Base interactions energy: -523.846 where: short stacking energy: -203.204 Base-Backbone interact. energy: -0.673 local terms energy: -236.968600 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -56.680 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -60.011 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -925.007689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.007689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.607689 (E_RNA) where: Base-Base interactions energy: -536.673 where: short stacking energy: -214.848 Base-Backbone interact. energy: -1.408 local terms energy: -210.527463 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -892.121946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.121946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.921946 (E_RNA) where: Base-Base interactions energy: -504.418 where: short stacking energy: -187.308 Base-Backbone interact. energy: 2.948 local terms energy: -212.451704 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -36.279 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -55.118 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1133.025248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.025248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.025248 (E_RNA) where: Base-Base interactions energy: -664.151 where: short stacking energy: -253.868 Base-Backbone interact. energy: -0.363 local terms energy: -288.511478 where: bonds (distance) C4'-P energy: -62.120 bonds (distance) P-C4' energy: -55.414 flat angles C4'-P-C4' energy: -58.440 flat angles P-C4'-P energy: -38.424 tors. eta vs tors. theta energy: -74.114 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1082.067324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.067324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.067324 (E_RNA) where: Base-Base interactions energy: -627.895 where: short stacking energy: -258.029 Base-Backbone interact. energy: 0.579 local terms energy: -274.751559 where: bonds (distance) C4'-P energy: -51.838 bonds (distance) P-C4' energy: -52.022 flat angles C4'-P-C4' energy: -59.881 flat angles P-C4'-P energy: -38.985 tors. eta vs tors. theta energy: -72.026 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1115.409617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.409617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.009617 (E_RNA) where: Base-Base interactions energy: -653.669 where: short stacking energy: -258.510 Base-Backbone interact. energy: -0.566 local terms energy: -284.774475 where: bonds (distance) C4'-P energy: -56.983 bonds (distance) P-C4' energy: -65.029 flat angles C4'-P-C4' energy: -54.139 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -74.784 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1086.386337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.386337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.786337 (E_RNA) where: Base-Base interactions energy: -624.976 where: short stacking energy: -250.733 Base-Backbone interact. energy: 1.650 local terms energy: -288.460340 where: bonds (distance) C4'-P energy: -46.362 bonds (distance) P-C4' energy: -54.480 flat angles C4'-P-C4' energy: -66.983 flat angles P-C4'-P energy: -42.461 tors. eta vs tors. theta energy: -78.174 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1030.178945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.178945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.978945 (E_RNA) where: Base-Base interactions energy: -588.404 where: short stacking energy: -238.218 Base-Backbone interact. energy: -1.473 local terms energy: -262.102618 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -58.746 flat angles C4'-P-C4' energy: -45.851 flat angles P-C4'-P energy: -42.095 tors. eta vs tors. theta energy: -69.071 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -989.278310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.278310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.078310 (E_RNA) where: Base-Base interactions energy: -576.963 where: short stacking energy: -238.788 Base-Backbone interact. energy: -1.679 local terms energy: -232.436533 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -37.339 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -64.377 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -938.524740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.524740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.124740 (E_RNA) where: Base-Base interactions energy: -532.863 where: short stacking energy: -205.522 Base-Backbone interact. energy: -1.599 local terms energy: -227.662750 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -51.606 flat angles C4'-P-C4' energy: -53.797 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: -176.400 (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: 346 Temperature: 1.250000 Total energy: -913.934276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.934276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.134276 (E_RNA) where: Base-Base interactions energy: -529.337 where: short stacking energy: -205.188 Base-Backbone interact. energy: -2.237 local terms energy: -209.560062 where: bonds (distance) C4'-P energy: -46.806 bonds (distance) P-C4' energy: -51.430 flat angles C4'-P-C4' energy: -40.361 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -897.576874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.576874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.176874 (E_RNA) where: Base-Base interactions energy: -504.721 where: short stacking energy: -196.178 Base-Backbone interact. energy: -1.261 local terms energy: -224.195685 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -48.314 flat angles C4'-P-C4' energy: -48.059 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -57.372 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -897.509167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.509167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.109167 (E_RNA) where: Base-Base interactions energy: -511.414 where: short stacking energy: -194.657 Base-Backbone interact. energy: -1.585 local terms energy: -208.109593 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -48.575 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -45.202 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1140.011011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.011011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.811011 (E_RNA) where: Base-Base interactions energy: -671.152 where: short stacking energy: -261.649 Base-Backbone interact. energy: 1.301 local terms energy: -291.960358 where: bonds (distance) C4'-P energy: -55.942 bonds (distance) P-C4' energy: -55.806 flat angles C4'-P-C4' energy: -62.900 flat angles P-C4'-P energy: -41.767 tors. eta vs tors. theta energy: -75.545 Dist. restrs. and SS energy: -178.200 (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: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1134.565387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.565387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.365387 (E_RNA) where: Base-Base interactions energy: -662.051 where: short stacking energy: -261.086 Base-Backbone interact. energy: -1.062 local terms energy: -293.252598 where: bonds (distance) C4'-P energy: -52.053 bonds (distance) P-C4' energy: -53.159 flat angles C4'-P-C4' energy: -69.505 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -83.920 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1057.769353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.769353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.769353 (E_RNA) where: Base-Base interactions energy: -604.826 where: short stacking energy: -243.172 Base-Backbone interact. energy: 1.928 local terms energy: -274.871062 where: bonds (distance) C4'-P energy: -54.240 bonds (distance) P-C4' energy: -56.767 flat angles C4'-P-C4' energy: -49.371 flat angles P-C4'-P energy: -43.357 tors. eta vs tors. theta energy: -71.136 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1079.957862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.957862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.957862 (E_RNA) where: Base-Base interactions energy: -634.768 where: short stacking energy: -251.608 Base-Backbone interact. energy: -1.217 local terms energy: -263.972290 where: bonds (distance) C4'-P energy: -46.638 bonds (distance) P-C4' energy: -50.930 flat angles C4'-P-C4' energy: -56.138 flat angles P-C4'-P energy: -37.145 tors. eta vs tors. theta energy: -73.121 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1046.246996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.246996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.846996 (E_RNA) where: Base-Base interactions energy: -612.547 where: short stacking energy: -240.239 Base-Backbone interact. energy: -0.453 local terms energy: -256.846128 where: bonds (distance) C4'-P energy: -49.590 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -53.896 flat angles P-C4'-P energy: -38.117 tors. eta vs tors. theta energy: -71.570 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1012.646585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.646585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.446585 (E_RNA) where: Base-Base interactions energy: -599.208 where: short stacking energy: -232.382 Base-Backbone interact. energy: -1.350 local terms energy: -233.888817 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -45.433 flat angles C4'-P-C4' energy: -46.547 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -71.005 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -968.505320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.505320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.105320 (E_RNA) where: Base-Base interactions energy: -542.264 where: short stacking energy: -219.762 Base-Backbone interact. energy: 1.385 local terms energy: -251.226881 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -47.036 flat angles C4'-P-C4' energy: -62.909 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -61.166 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -933.360639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.360639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.360639 (E_RNA) where: Base-Base interactions energy: -525.245 where: short stacking energy: -197.384 Base-Backbone interact. energy: 0.472 local terms energy: -228.587133 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -52.045 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -60.146 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -908.064242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.064242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.864242 (E_RNA) where: Base-Base interactions energy: -514.714 where: short stacking energy: -206.502 Base-Backbone interact. energy: -2.457 local terms energy: -212.693137 where: bonds (distance) C4'-P energy: -35.267 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -57.829 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -55.346 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -902.460854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.460854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.860854 (E_RNA) where: Base-Base interactions energy: -527.529 where: short stacking energy: -186.711 Base-Backbone interact. energy: 1.685 local terms energy: -202.016278 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -38.090 tors. eta vs tors. theta energy: -41.021 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1153.431365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.431365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.431365 (E_RNA) where: Base-Base interactions energy: -661.738 where: short stacking energy: -285.100 Base-Backbone interact. energy: -0.133 local terms energy: -311.560888 where: bonds (distance) C4'-P energy: -56.047 bonds (distance) P-C4' energy: -61.621 flat angles C4'-P-C4' energy: -61.427 flat angles P-C4'-P energy: -45.335 tors. eta vs tors. theta energy: -87.131 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1114.772715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.772715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.172715 (E_RNA) where: Base-Base interactions energy: -654.366 where: short stacking energy: -267.210 Base-Backbone interact. energy: -0.955 local terms energy: -284.851308 where: bonds (distance) C4'-P energy: -53.001 bonds (distance) P-C4' energy: -52.925 flat angles C4'-P-C4' energy: -60.468 flat angles P-C4'-P energy: -42.630 tors. eta vs tors. theta energy: -75.828 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1112.278373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.278373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.078373 (E_RNA) where: Base-Base interactions energy: -640.078 where: short stacking energy: -254.319 Base-Backbone interact. energy: 0.548 local terms energy: -294.548341 where: bonds (distance) C4'-P energy: -54.815 bonds (distance) P-C4' energy: -51.598 flat angles C4'-P-C4' energy: -63.570 flat angles P-C4'-P energy: -45.185 tors. eta vs tors. theta energy: -79.381 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1027.989726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.989726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.789726 (E_RNA) where: Base-Base interactions energy: -591.140 where: short stacking energy: -230.410 Base-Backbone interact. energy: -0.867 local terms energy: -257.783123 where: bonds (distance) C4'-P energy: -48.927 bonds (distance) P-C4' energy: -55.170 flat angles C4'-P-C4' energy: -58.478 flat angles P-C4'-P energy: -33.399 tors. eta vs tors. theta energy: -61.809 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1073.152097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.152097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.952097 (E_RNA) where: Base-Base interactions energy: -623.767 where: short stacking energy: -262.804 Base-Backbone interact. energy: -1.750 local terms energy: -269.435292 where: bonds (distance) C4'-P energy: -41.280 bonds (distance) P-C4' energy: -50.359 flat angles C4'-P-C4' energy: -66.374 flat angles P-C4'-P energy: -42.148 tors. eta vs tors. theta energy: -69.273 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1018.425136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.425136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.425136 (E_RNA) where: Base-Base interactions energy: -580.391 where: short stacking energy: -232.931 Base-Backbone interact. energy: -2.625 local terms energy: -255.409359 where: bonds (distance) C4'-P energy: -38.136 bonds (distance) P-C4' energy: -54.025 flat angles C4'-P-C4' energy: -57.054 flat angles P-C4'-P energy: -40.293 tors. eta vs tors. theta energy: -65.901 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -991.884247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.884247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.084247 (E_RNA) where: Base-Base interactions energy: -572.122 where: short stacking energy: -242.036 Base-Backbone interact. energy: 1.351 local terms energy: -248.313241 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -52.455 flat angles C4'-P-C4' energy: -52.203 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -70.939 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -917.685414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.685414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.485414 (E_RNA) where: Base-Base interactions energy: -543.662 where: short stacking energy: -200.084 Base-Backbone interact. energy: 2.668 local terms energy: -198.491923 where: bonds (distance) C4'-P energy: -43.446 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -47.783 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -53.810 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -909.915041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.915041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.915041 (E_RNA) where: Base-Base interactions energy: -502.495 where: short stacking energy: -190.876 Base-Backbone interact. energy: -2.889 local terms energy: -224.530675 where: bonds (distance) C4'-P energy: -56.598 bonds (distance) P-C4' energy: -38.684 flat angles C4'-P-C4' energy: -49.155 flat angles P-C4'-P energy: -36.486 tors. eta vs tors. theta energy: -43.608 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -904.508237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.508237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.708237 (E_RNA) where: Base-Base interactions energy: -520.851 where: short stacking energy: -196.774 Base-Backbone interact. energy: 1.141 local terms energy: -211.998386 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -52.736 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -43.390 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1145.151761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.151761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.751761 (E_RNA) where: Base-Base interactions energy: -666.464 where: short stacking energy: -280.156 Base-Backbone interact. energy: 0.324 local terms energy: -302.611714 where: bonds (distance) C4'-P energy: -58.522 bonds (distance) P-C4' energy: -58.764 flat angles C4'-P-C4' energy: -65.496 flat angles P-C4'-P energy: -35.085 tors. eta vs tors. theta energy: -84.745 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1112.382045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.382045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.182045 (E_RNA) where: Base-Base interactions energy: -649.895 where: short stacking energy: -263.161 Base-Backbone interact. energy: -0.086 local terms energy: -284.201096 where: bonds (distance) C4'-P energy: -55.501 bonds (distance) P-C4' energy: -50.056 flat angles C4'-P-C4' energy: -57.316 flat angles P-C4'-P energy: -39.616 tors. eta vs tors. theta energy: -81.711 Dist. restrs. and SS energy: -178.200 (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: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1087.259208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.259208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.059208 (E_RNA) where: Base-Base interactions energy: -637.171 where: short stacking energy: -254.981 Base-Backbone interact. energy: 1.042 local terms energy: -272.929822 where: bonds (distance) C4'-P energy: -52.101 bonds (distance) P-C4' energy: -50.566 flat angles C4'-P-C4' energy: -62.213 flat angles P-C4'-P energy: -41.325 tors. eta vs tors. theta energy: -66.725 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1057.639347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.639347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.239347 (E_RNA) where: Base-Base interactions energy: -609.495 where: short stacking energy: -224.076 Base-Backbone interact. energy: 2.501 local terms energy: -274.245333 where: bonds (distance) C4'-P energy: -54.536 bonds (distance) P-C4' energy: -51.319 flat angles C4'-P-C4' energy: -58.028 flat angles P-C4'-P energy: -34.706 tors. eta vs tors. theta energy: -75.656 Dist. restrs. and SS energy: -176.400 (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: 349 Temperature: 1.100000 Total energy: -1015.676810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.676810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.276810 (E_RNA) where: Base-Base interactions energy: -578.694 where: short stacking energy: -227.868 Base-Backbone interact. energy: -1.259 local terms energy: -259.323566 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -57.280 flat angles C4'-P-C4' energy: -52.988 flat angles P-C4'-P energy: -38.780 tors. eta vs tors. theta energy: -64.936 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -989.709299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.709299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.109299 (E_RNA) where: Base-Base interactions energy: -559.532 where: short stacking energy: -221.089 Base-Backbone interact. energy: -2.572 local terms energy: -253.005350 where: bonds (distance) C4'-P energy: -48.373 bonds (distance) P-C4' energy: -52.168 flat angles C4'-P-C4' energy: -52.987 flat angles P-C4'-P energy: -34.440 tors. eta vs tors. theta energy: -65.038 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -964.298731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.298731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.098731 (E_RNA) where: Base-Base interactions energy: -552.685 where: short stacking energy: -213.161 Base-Backbone interact. energy: -0.033 local terms energy: -233.380778 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -61.296 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -59.482 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -922.258720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.258720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.258720 (E_RNA) where: Base-Base interactions energy: -505.454 where: short stacking energy: -191.889 Base-Backbone interact. energy: -2.414 local terms energy: -234.391343 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -58.477 flat angles P-C4'-P energy: -40.339 tors. eta vs tors. theta energy: -52.245 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -899.436939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.436939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.436939 (E_RNA) where: Base-Base interactions energy: -506.632 where: short stacking energy: -190.853 Base-Backbone interact. energy: -1.860 local terms energy: -210.944126 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -893.324732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.324732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.724732 (E_RNA) where: Base-Base interactions energy: -521.229 where: short stacking energy: -203.177 Base-Backbone interact. energy: 1.334 local terms energy: -198.829292 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -45.414 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1136.151273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.151273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.151273 (E_RNA) where: Base-Base interactions energy: -657.191 where: short stacking energy: -277.993 Base-Backbone interact. energy: -0.788 local terms energy: -298.171834 where: bonds (distance) C4'-P energy: -55.836 bonds (distance) P-C4' energy: -60.268 flat angles C4'-P-C4' energy: -62.579 flat angles P-C4'-P energy: -39.642 tors. eta vs tors. theta energy: -79.847 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1109.418664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.418664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.418664 (E_RNA) where: Base-Base interactions energy: -646.924 where: short stacking energy: -276.258 Base-Backbone interact. energy: -1.516 local terms energy: -280.978241 where: bonds (distance) C4'-P energy: -51.397 bonds (distance) P-C4' energy: -49.641 flat angles C4'-P-C4' energy: -62.773 flat angles P-C4'-P energy: -40.214 tors. eta vs tors. theta energy: -76.953 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1085.592819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.592819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.392819 (E_RNA) where: Base-Base interactions energy: -630.278 where: short stacking energy: -256.545 Base-Backbone interact. energy: -0.673 local terms energy: -276.441897 where: bonds (distance) C4'-P energy: -55.838 bonds (distance) P-C4' energy: -53.100 flat angles C4'-P-C4' energy: -56.807 flat angles P-C4'-P energy: -40.113 tors. eta vs tors. theta energy: -70.583 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1059.992879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.992879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.792879 (E_RNA) where: Base-Base interactions energy: -618.886 where: short stacking energy: -252.886 Base-Backbone interact. energy: 3.255 local terms energy: -266.162180 where: bonds (distance) C4'-P energy: -43.411 bonds (distance) P-C4' energy: -47.680 flat angles C4'-P-C4' energy: -60.387 flat angles P-C4'-P energy: -39.158 tors. eta vs tors. theta energy: -75.526 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1004.103812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.103812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.903812 (E_RNA) where: Base-Base interactions energy: -576.741 where: short stacking energy: -222.804 Base-Backbone interact. energy: -0.611 local terms energy: -248.552263 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -43.079 flat angles C4'-P-C4' energy: -63.261 flat angles P-C4'-P energy: -38.339 tors. eta vs tors. theta energy: -66.542 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -997.344396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.344396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.744396 (E_RNA) where: Base-Base interactions energy: -566.673 where: short stacking energy: -232.179 Base-Backbone interact. energy: -1.276 local terms energy: -254.795361 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -57.310 flat angles P-C4'-P energy: -44.829 tors. eta vs tors. theta energy: -70.650 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -976.888370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.888370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.688370 (E_RNA) where: Base-Base interactions energy: -549.800 where: short stacking energy: -221.791 Base-Backbone interact. energy: 0.966 local terms energy: -249.854071 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -54.359 flat angles P-C4'-P energy: -40.205 tors. eta vs tors. theta energy: -67.576 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -931.769010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.769010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.169010 (E_RNA) where: Base-Base interactions energy: -522.024 where: short stacking energy: -208.817 Base-Backbone interact. energy: 2.611 local terms energy: -237.755729 where: bonds (distance) C4'-P energy: -51.391 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -49.948 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -58.909 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -901.668265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.668265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.268265 (E_RNA) where: Base-Base interactions energy: -507.472 where: short stacking energy: -178.306 Base-Backbone interact. energy: 3.339 local terms energy: -221.135387 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -48.072 flat angles C4'-P-C4' energy: -57.735 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -42.750 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -895.163128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.163128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.563128 (E_RNA) where: Base-Base interactions energy: -509.963 where: short stacking energy: -181.091 Base-Backbone interact. energy: -1.082 local terms energy: -209.518421 where: bonds (distance) C4'-P energy: -39.416 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -46.203 flat angles P-C4'-P energy: -36.015 tors. eta vs tors. theta energy: -46.944 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1145.670744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.670744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.670744 (E_RNA) where: Base-Base interactions energy: -673.438 where: short stacking energy: -271.700 Base-Backbone interact. energy: -1.792 local terms energy: -290.440132 where: bonds (distance) C4'-P energy: -54.228 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -66.542 flat angles P-C4'-P energy: -42.535 tors. eta vs tors. theta energy: -82.879 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1112.373219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.373219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.373219 (E_RNA) where: Base-Base interactions energy: -661.561 where: short stacking energy: -259.826 Base-Backbone interact. energy: -0.533 local terms energy: -270.278864 where: bonds (distance) C4'-P energy: -48.861 bonds (distance) P-C4' energy: -48.245 flat angles C4'-P-C4' energy: -57.504 flat angles P-C4'-P energy: -40.608 tors. eta vs tors. theta energy: -75.061 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1107.659800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.659800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.059800 (E_RNA) where: Base-Base interactions energy: -646.995 where: short stacking energy: -257.483 Base-Backbone interact. energy: -1.697 local terms energy: -284.368219 where: bonds (distance) C4'-P energy: -52.390 bonds (distance) P-C4' energy: -59.811 flat angles C4'-P-C4' energy: -57.063 flat angles P-C4'-P energy: -40.875 tors. eta vs tors. theta energy: -74.230 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1063.149468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.149468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.149468 (E_RNA) where: Base-Base interactions energy: -619.599 where: short stacking energy: -234.002 Base-Backbone interact. energy: 0.406 local terms energy: -263.956886 where: bonds (distance) C4'-P energy: -50.944 bonds (distance) P-C4' energy: -57.225 flat angles C4'-P-C4' energy: -58.415 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -66.085 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1021.616870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.616870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.416870 (E_RNA) where: Base-Base interactions energy: -585.606 where: short stacking energy: -224.777 Base-Backbone interact. energy: -0.448 local terms energy: -257.363178 where: bonds (distance) C4'-P energy: -52.050 bonds (distance) P-C4' energy: -54.840 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -36.410 tors. eta vs tors. theta energy: -66.248 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -982.786501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.786501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.386501 (E_RNA) where: Base-Base interactions energy: -573.486 where: short stacking energy: -213.941 Base-Backbone interact. energy: -1.308 local terms energy: -231.592957 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -51.944 flat angles C4'-P-C4' energy: -48.199 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -58.064 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -958.815622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.815622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.815622 (E_RNA) where: Base-Base interactions energy: -534.424 where: short stacking energy: -198.365 Base-Backbone interact. energy: 2.356 local terms energy: -246.747717 where: bonds (distance) C4'-P energy: -50.854 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -52.749 flat angles P-C4'-P energy: -36.099 tors. eta vs tors. theta energy: -60.483 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -934.833522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.833522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.433522 (E_RNA) where: Base-Base interactions energy: -526.275 where: short stacking energy: -180.608 Base-Backbone interact. energy: -1.010 local terms energy: -231.148747 where: bonds (distance) C4'-P energy: -49.859 bonds (distance) P-C4' energy: -51.161 flat angles C4'-P-C4' energy: -52.201 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -53.591 Dist. restrs. and SS energy: -176.400 (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: 351 Temperature: 1.300000 Total energy: -881.570713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.570713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.170713 (E_RNA) where: Base-Base interactions energy: -485.452 where: short stacking energy: -185.081 Base-Backbone interact. energy: -0.105 local terms energy: -219.613486 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -51.797 flat angles C4'-P-C4' energy: -48.228 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -894.642596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.642596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.442596 (E_RNA) where: Base-Base interactions energy: -517.073 where: short stacking energy: -196.599 Base-Backbone interact. energy: -1.358 local terms energy: -198.011500 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1141.564016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.564016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.564016 (E_RNA) where: Base-Base interactions energy: -664.261 where: short stacking energy: -278.710 Base-Backbone interact. energy: 0.213 local terms energy: -297.516471 where: bonds (distance) C4'-P energy: -52.014 bonds (distance) P-C4' energy: -57.891 flat angles C4'-P-C4' energy: -68.846 flat angles P-C4'-P energy: -38.986 tors. eta vs tors. theta energy: -79.780 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1114.797133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.797133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.397133 (E_RNA) where: Base-Base interactions energy: -657.058 where: short stacking energy: -259.399 Base-Backbone interact. energy: -0.598 local terms energy: -280.741061 where: bonds (distance) C4'-P energy: -49.758 bonds (distance) P-C4' energy: -56.738 flat angles C4'-P-C4' energy: -60.403 flat angles P-C4'-P energy: -39.874 tors. eta vs tors. theta energy: -73.968 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1075.078079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.078079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.878079 (E_RNA) where: Base-Base interactions energy: -625.263 where: short stacking energy: -263.199 Base-Backbone interact. energy: 0.553 local terms energy: -272.167872 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -50.862 flat angles C4'-P-C4' energy: -59.223 flat angles P-C4'-P energy: -43.704 tors. eta vs tors. theta energy: -75.130 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1063.962063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.962063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.562063 (E_RNA) where: Base-Base interactions energy: -626.326 where: short stacking energy: -245.198 Base-Backbone interact. energy: -1.025 local terms energy: -260.210300 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -53.580 flat angles C4'-P-C4' energy: -56.183 flat angles P-C4'-P energy: -36.794 tors. eta vs tors. theta energy: -68.159 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1009.673907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.673907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.673907 (E_RNA) where: Base-Base interactions energy: -576.722 where: short stacking energy: -215.397 Base-Backbone interact. energy: -0.569 local terms energy: -252.382967 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -63.596 flat angles C4'-P-C4' energy: -56.419 flat angles P-C4'-P energy: -38.546 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1013.804373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.804373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.004373 (E_RNA) where: Base-Base interactions energy: -576.537 where: short stacking energy: -229.301 Base-Backbone interact. energy: -0.156 local terms energy: -264.311180 where: bonds (distance) C4'-P energy: -50.916 bonds (distance) P-C4' energy: -52.412 flat angles C4'-P-C4' energy: -57.520 flat angles P-C4'-P energy: -39.119 tors. eta vs tors. theta energy: -64.344 Dist. restrs. and SS energy: -172.800 (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: 352 Temperature: 1.200000 Total energy: -971.753784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.753784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.153784 (E_RNA) where: Base-Base interactions energy: -547.888 where: short stacking energy: -214.061 Base-Backbone interact. energy: 0.362 local terms energy: -249.627387 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -54.980 flat angles C4'-P-C4' energy: -47.679 flat angles P-C4'-P energy: -38.662 tors. eta vs tors. theta energy: -62.692 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -955.738239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.738239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.938239 (E_RNA) where: Base-Base interactions energy: -549.293 where: short stacking energy: -195.048 Base-Backbone interact. energy: 7.969 local terms energy: -241.614977 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -54.186 flat angles C4'-P-C4' energy: -55.073 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -54.161 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -929.719285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.719285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.319285 (E_RNA) where: Base-Base interactions energy: -532.941 where: short stacking energy: -205.202 Base-Backbone interact. energy: 0.268 local terms energy: -220.646155 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -54.368 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -55.919 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -869.092930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.092930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.692930 (E_RNA) where: Base-Base interactions energy: -487.976 where: short stacking energy: -179.632 Base-Backbone interact. energy: 1.176 local terms energy: -205.893511 where: bonds (distance) C4'-P energy: -48.852 bonds (distance) P-C4' energy: -45.536 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -45.126 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1139.525247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.525247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.925247 (E_RNA) where: Base-Base interactions energy: -672.926 where: short stacking energy: -276.007 Base-Backbone interact. energy: -1.123 local terms energy: -290.876719 where: bonds (distance) C4'-P energy: -54.170 bonds (distance) P-C4' energy: -55.212 flat angles C4'-P-C4' energy: -67.707 flat angles P-C4'-P energy: -44.443 tors. eta vs tors. theta energy: -69.344 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1126.273189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.273189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.273189 (E_RNA) where: Base-Base interactions energy: -655.098 where: short stacking energy: -273.403 Base-Backbone interact. energy: 0.221 local terms energy: -291.396156 where: bonds (distance) C4'-P energy: -52.934 bonds (distance) P-C4' energy: -58.713 flat angles C4'-P-C4' energy: -60.845 flat angles P-C4'-P energy: -41.579 tors. eta vs tors. theta energy: -77.325 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1055.674227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.674227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.474227 (E_RNA) where: Base-Base interactions energy: -615.795 where: short stacking energy: -245.015 Base-Backbone interact. energy: -0.941 local terms energy: -260.738428 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -53.675 flat angles C4'-P-C4' energy: -53.556 flat angles P-C4'-P energy: -37.502 tors. eta vs tors. theta energy: -70.417 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1073.146745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.146745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.946745 (E_RNA) where: Base-Base interactions energy: -612.913 where: short stacking energy: -253.418 Base-Backbone interact. energy: -0.700 local terms energy: -281.333156 where: bonds (distance) C4'-P energy: -51.586 bonds (distance) P-C4' energy: -58.822 flat angles C4'-P-C4' energy: -59.715 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -78.479 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1047.022845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.022845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.622845 (E_RNA) where: Base-Base interactions energy: -618.825 where: short stacking energy: -250.458 Base-Backbone interact. energy: -0.891 local terms energy: -250.906343 where: bonds (distance) C4'-P energy: -37.990 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -58.095 flat angles P-C4'-P energy: -40.367 tors. eta vs tors. theta energy: -67.428 Dist. restrs. and SS energy: -176.400 (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: 353 Temperature: 1.150000 Total energy: -987.115981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.115981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.715981 (E_RNA) where: Base-Base interactions energy: -563.050 where: short stacking energy: -222.947 Base-Backbone interact. energy: -1.917 local terms energy: -245.749169 where: bonds (distance) C4'-P energy: -46.652 bonds (distance) P-C4' energy: -58.140 flat angles C4'-P-C4' energy: -49.021 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -61.471 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -995.190706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.190706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.790706 (E_RNA) where: Base-Base interactions energy: -567.670 where: short stacking energy: -238.041 Base-Backbone interact. energy: -2.783 local terms energy: -248.337651 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -49.527 flat angles P-C4'-P energy: -37.688 tors. eta vs tors. theta energy: -69.901 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -949.849237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.849237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.649237 (E_RNA) where: Base-Base interactions energy: -556.818 where: short stacking energy: -211.170 Base-Backbone interact. energy: -3.364 local terms energy: -220.467247 where: bonds (distance) C4'-P energy: -38.711 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -62.196 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -54.952 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -928.407393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.407393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.607393 (E_RNA) where: Base-Base interactions energy: -542.896 where: short stacking energy: -205.376 Base-Backbone interact. energy: -0.539 local terms energy: -212.172264 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -49.829 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -861.229184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.229184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.829184 (E_RNA) where: Base-Base interactions energy: -497.775 where: short stacking energy: -182.964 Base-Backbone interact. energy: -2.263 local terms energy: -184.790954 where: bonds (distance) C4'-P energy: -46.910 bonds (distance) P-C4' energy: -46.090 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1135.708948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.708948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.708948 (E_RNA) where: Base-Base interactions energy: -675.130 where: short stacking energy: -265.077 Base-Backbone interact. energy: -0.164 local terms energy: -280.415059 where: bonds (distance) C4'-P energy: -54.286 bonds (distance) P-C4' energy: -46.734 flat angles C4'-P-C4' energy: -59.689 flat angles P-C4'-P energy: -48.486 tors. eta vs tors. theta energy: -71.221 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1110.754136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.754136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.354136 (E_RNA) where: Base-Base interactions energy: -637.089 where: short stacking energy: -264.161 Base-Backbone interact. energy: -0.496 local terms energy: -296.769327 where: bonds (distance) C4'-P energy: -53.468 bonds (distance) P-C4' energy: -61.465 flat angles C4'-P-C4' energy: -61.891 flat angles P-C4'-P energy: -37.444 tors. eta vs tors. theta energy: -82.502 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1082.239997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.239997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.239997 (E_RNA) where: Base-Base interactions energy: -625.966 where: short stacking energy: -252.777 Base-Backbone interact. energy: -2.220 local terms energy: -274.053705 where: bonds (distance) C4'-P energy: -52.528 bonds (distance) P-C4' energy: -53.580 flat angles C4'-P-C4' energy: -54.866 flat angles P-C4'-P energy: -39.752 tors. eta vs tors. theta energy: -73.328 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1059.506414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.506414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.506414 (E_RNA) where: Base-Base interactions energy: -607.586 where: short stacking energy: -254.359 Base-Backbone interact. energy: -0.985 local terms energy: -270.935134 where: bonds (distance) C4'-P energy: -51.168 bonds (distance) P-C4' energy: -48.957 flat angles C4'-P-C4' energy: -60.477 flat angles P-C4'-P energy: -36.443 tors. eta vs tors. theta energy: -73.890 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1039.498926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.498926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.698926 (E_RNA) where: Base-Base interactions energy: -604.159 where: short stacking energy: -254.436 Base-Backbone interact. energy: -1.275 local terms energy: -261.264518 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -57.933 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -39.563 tors. eta vs tors. theta energy: -67.354 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1032.782958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.782958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.382958 (E_RNA) where: Base-Base interactions energy: -600.900 where: short stacking energy: -234.489 Base-Backbone interact. energy: -1.545 local terms energy: -253.938469 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -59.429 flat angles P-C4'-P energy: -34.842 tors. eta vs tors. theta energy: -70.168 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -986.032702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.032702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.632702 (E_RNA) where: Base-Base interactions energy: -571.085 where: short stacking energy: -215.314 Base-Backbone interact. energy: 0.721 local terms energy: -239.269303 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -57.548 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -58.839 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -946.711911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.711911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.311911 (E_RNA) where: Base-Base interactions energy: -543.425 where: short stacking energy: -216.785 Base-Backbone interact. energy: 2.111 local terms energy: -228.997690 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -50.703 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -58.235 Dist. restrs. and SS energy: -176.400 (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: 354 Temperature: 1.300000 Total energy: -861.727657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.727657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.927657 (E_RNA) where: Base-Base interactions energy: -491.314 where: short stacking energy: -192.756 Base-Backbone interact. energy: -1.640 local terms energy: -195.973490 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -49.398 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -924.731080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.731080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.731080 (E_RNA) where: Base-Base interactions energy: -525.068 where: short stacking energy: -194.972 Base-Backbone interact. energy: 0.287 local terms energy: -228.949723 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -56.919 flat angles C4'-P-C4' energy: -54.599 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -58.087 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1143.836355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.836355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.836355 (E_RNA) where: Base-Base interactions energy: -669.093 where: short stacking energy: -256.385 Base-Backbone interact. energy: -1.319 local terms energy: -293.424420 where: bonds (distance) C4'-P energy: -55.386 bonds (distance) P-C4' energy: -53.127 flat angles C4'-P-C4' energy: -57.881 flat angles P-C4'-P energy: -45.852 tors. eta vs tors. theta energy: -81.177 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1088.326734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.326734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.126734 (E_RNA) where: Base-Base interactions energy: -609.198 where: short stacking energy: -251.005 Base-Backbone interact. energy: -0.448 local terms energy: -300.480094 where: bonds (distance) C4'-P energy: -61.670 bonds (distance) P-C4' energy: -56.888 flat angles C4'-P-C4' energy: -61.847 flat angles P-C4'-P energy: -40.215 tors. eta vs tors. theta energy: -79.860 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1081.945410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.945410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.945410 (E_RNA) where: Base-Base interactions energy: -631.957 where: short stacking energy: -255.546 Base-Backbone interact. energy: -1.071 local terms energy: -268.917781 where: bonds (distance) C4'-P energy: -43.677 bonds (distance) P-C4' energy: -53.369 flat angles C4'-P-C4' energy: -58.970 flat angles P-C4'-P energy: -40.428 tors. eta vs tors. theta energy: -72.473 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1058.385167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.385167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.785167 (E_RNA) where: Base-Base interactions energy: -609.434 where: short stacking energy: -245.991 Base-Backbone interact. energy: -0.192 local terms energy: -274.159318 where: bonds (distance) C4'-P energy: -52.215 bonds (distance) P-C4' energy: -48.554 flat angles C4'-P-C4' energy: -53.886 flat angles P-C4'-P energy: -42.222 tors. eta vs tors. theta energy: -77.282 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1018.908726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.908726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.508726 (E_RNA) where: Base-Base interactions energy: -592.113 where: short stacking energy: -242.164 Base-Backbone interact. energy: -2.690 local terms energy: -247.706089 where: bonds (distance) C4'-P energy: -49.733 bonds (distance) P-C4' energy: -52.287 flat angles C4'-P-C4' energy: -50.148 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -67.482 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1002.057107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.057107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.057107 (E_RNA) where: Base-Base interactions energy: -577.166 where: short stacking energy: -231.000 Base-Backbone interact. energy: -0.734 local terms energy: -244.157001 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -50.807 flat angles P-C4'-P energy: -40.959 tors. eta vs tors. theta energy: -67.715 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -984.779659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.779659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.979659 (E_RNA) where: Base-Base interactions energy: -577.182 where: short stacking energy: -227.215 Base-Backbone interact. energy: -0.084 local terms energy: -234.713180 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -54.160 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -65.377 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -963.756827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.756827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.356827 (E_RNA) where: Base-Base interactions energy: -544.830 where: short stacking energy: -201.984 Base-Backbone interact. energy: -1.689 local terms energy: -240.838031 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -48.872 flat angles C4'-P-C4' energy: -57.832 flat angles P-C4'-P energy: -33.353 tors. eta vs tors. theta energy: -64.669 Dist. restrs. and SS energy: -176.400 (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: 355 Temperature: 1.300000 Total energy: -937.909815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.909815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.509815 (E_RNA) where: Base-Base interactions energy: -531.783 where: short stacking energy: -203.910 Base-Backbone interact. energy: -1.173 local terms energy: -228.553476 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -50.701 flat angles C4'-P-C4' energy: -49.453 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -62.627 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -910.462752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.462752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.662752 (E_RNA) where: Base-Base interactions energy: -508.082 where: short stacking energy: -186.081 Base-Backbone interact. energy: -1.421 local terms energy: -228.159579 where: bonds (distance) C4'-P energy: -50.167 bonds (distance) P-C4' energy: -54.722 flat angles C4'-P-C4' energy: -43.861 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1148.336055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.336055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.136055 (E_RNA) where: Base-Base interactions energy: -674.047 where: short stacking energy: -267.217 Base-Backbone interact. energy: -0.814 local terms energy: -295.275285 where: bonds (distance) C4'-P energy: -59.427 bonds (distance) P-C4' energy: -60.053 flat angles C4'-P-C4' energy: -59.469 flat angles P-C4'-P energy: -38.466 tors. eta vs tors. theta energy: -77.860 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1095.366581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.366581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.166581 (E_RNA) where: Base-Base interactions energy: -618.721 where: short stacking energy: -267.095 Base-Backbone interact. energy: -0.961 local terms energy: -297.484163 where: bonds (distance) C4'-P energy: -56.148 bonds (distance) P-C4' energy: -53.738 flat angles C4'-P-C4' energy: -61.307 flat angles P-C4'-P energy: -43.178 tors. eta vs tors. theta energy: -83.113 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1107.588875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.588875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.188875 (E_RNA) where: Base-Base interactions energy: -641.407 where: short stacking energy: -251.181 Base-Backbone interact. energy: 1.376 local terms energy: -291.157822 where: bonds (distance) C4'-P energy: -48.757 bonds (distance) P-C4' energy: -55.787 flat angles C4'-P-C4' energy: -69.596 flat angles P-C4'-P energy: -42.420 tors. eta vs tors. theta energy: -74.598 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1065.838145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.838145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.438145 (E_RNA) where: Base-Base interactions energy: -628.790 where: short stacking energy: -256.557 Base-Backbone interact. energy: 4.184 local terms energy: -264.832283 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -48.073 flat angles C4'-P-C4' energy: -65.645 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -70.703 Dist. restrs. and SS energy: -176.400 (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: 356 Temperature: 1.100000 Total energy: -1012.144930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.144930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.744930 (E_RNA) where: Base-Base interactions energy: -588.000 where: short stacking energy: -239.404 Base-Backbone interact. energy: -0.983 local terms energy: -246.761961 where: bonds (distance) C4'-P energy: -49.770 bonds (distance) P-C4' energy: -37.984 flat angles C4'-P-C4' energy: -54.884 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -71.942 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1010.451814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.451814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.851814 (E_RNA) where: Base-Base interactions energy: -600.997 where: short stacking energy: -237.725 Base-Backbone interact. energy: -0.267 local terms energy: -234.587518 where: bonds (distance) C4'-P energy: -43.449 bonds (distance) P-C4' energy: -50.312 flat angles C4'-P-C4' energy: -55.173 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -67.620 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -971.364811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.364811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.364811 (E_RNA) where: Base-Base interactions energy: -544.746 where: short stacking energy: -221.177 Base-Backbone interact. energy: -1.042 local terms energy: -254.576013 where: bonds (distance) C4'-P energy: -54.728 bonds (distance) P-C4' energy: -49.323 flat angles C4'-P-C4' energy: -50.035 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -64.875 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -945.770422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.770422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.370422 (E_RNA) where: Base-Base interactions energy: -558.929 where: short stacking energy: -226.426 Base-Backbone interact. energy: 0.220 local terms energy: -210.660807 where: bonds (distance) C4'-P energy: -43.751 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -43.719 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -60.410 Dist. restrs. and SS energy: -176.400 (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: 356 Temperature: 1.300000 Total energy: -949.576824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.576824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.376824 (E_RNA) where: Base-Base interactions energy: -546.704 where: short stacking energy: -205.271 Base-Backbone interact. energy: 0.311 local terms energy: -224.983227 where: bonds (distance) C4'-P energy: -40.685 bonds (distance) P-C4' energy: -47.087 flat angles C4'-P-C4' energy: -52.515 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -52.613 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -901.286926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.286926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.486926 (E_RNA) where: Base-Base interactions energy: -516.693 where: short stacking energy: -182.182 Base-Backbone interact. energy: -1.253 local terms energy: -210.541171 where: bonds (distance) C4'-P energy: -50.392 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -45.040 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1132.565631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.565631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.565631 (E_RNA) where: Base-Base interactions energy: -687.103 where: short stacking energy: -270.299 Base-Backbone interact. energy: -1.316 local terms energy: -264.147223 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -47.694 flat angles C4'-P-C4' energy: -64.759 flat angles P-C4'-P energy: -33.204 tors. eta vs tors. theta energy: -73.850 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1102.173141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.173141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.173141 (E_RNA) where: Base-Base interactions energy: -641.955 where: short stacking energy: -259.282 Base-Backbone interact. energy: -1.169 local terms energy: -279.048843 where: bonds (distance) C4'-P energy: -53.818 bonds (distance) P-C4' energy: -50.324 flat angles C4'-P-C4' energy: -62.580 flat angles P-C4'-P energy: -38.156 tors. eta vs tors. theta energy: -74.171 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1079.283664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.283664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.283664 (E_RNA) where: Base-Base interactions energy: -631.810 where: short stacking energy: -254.453 Base-Backbone interact. energy: 0.258 local terms energy: -267.732421 where: bonds (distance) C4'-P energy: -49.513 bonds (distance) P-C4' energy: -53.939 flat angles C4'-P-C4' energy: -57.535 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -80.083 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1070.427924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.427924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.027924 (E_RNA) where: Base-Base interactions energy: -614.650 where: short stacking energy: -244.061 Base-Backbone interact. energy: -0.188 local terms energy: -279.190368 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -54.489 flat angles C4'-P-C4' energy: -61.986 flat angles P-C4'-P energy: -40.863 tors. eta vs tors. theta energy: -75.238 Dist. restrs. and SS energy: -176.400 (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: 357 Temperature: 1.100000 Total energy: -1028.354619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.354619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.354619 (E_RNA) where: Base-Base interactions energy: -596.053 where: short stacking energy: -244.033 Base-Backbone interact. energy: 2.093 local terms energy: -254.394487 where: bonds (distance) C4'-P energy: -48.707 bonds (distance) P-C4' energy: -54.912 flat angles C4'-P-C4' energy: -46.626 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -69.173 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1015.961678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.961678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.961678 (E_RNA) where: Base-Base interactions energy: -570.163 where: short stacking energy: -225.515 Base-Backbone interact. energy: -0.355 local terms energy: -265.444189 where: bonds (distance) C4'-P energy: -47.112 bonds (distance) P-C4' energy: -46.847 flat angles C4'-P-C4' energy: -57.480 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -76.950 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -961.503884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.503884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.303884 (E_RNA) where: Base-Base interactions energy: -556.041 where: short stacking energy: -227.521 Base-Backbone interact. energy: -0.622 local terms energy: -226.640189 where: bonds (distance) C4'-P energy: -47.429 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -45.608 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -58.969 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -977.941986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.941986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.541986 (E_RNA) where: Base-Base interactions energy: -566.009 where: short stacking energy: -227.140 Base-Backbone interact. energy: 0.240 local terms energy: -235.772856 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -54.933 flat angles C4'-P-C4' energy: -45.694 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -64.325 Dist. restrs. and SS energy: -176.400 (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: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -906.535180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.535180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.735180 (E_RNA) where: Base-Base interactions energy: -535.701 where: short stacking energy: -205.865 Base-Backbone interact. energy: -0.728 local terms energy: -197.306185 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -43.953 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -52.187 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -927.820309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.820309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.220309 (E_RNA) where: Base-Base interactions energy: -532.983 where: short stacking energy: -209.398 Base-Backbone interact. energy: -1.025 local terms energy: -219.211732 where: bonds (distance) C4'-P energy: -35.374 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -36.939 tors. eta vs tors. theta energy: -55.102 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1132.679631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.679631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.679631 (E_RNA) where: Base-Base interactions energy: -667.636 where: short stacking energy: -269.063 Base-Backbone interact. energy: -2.596 local terms energy: -282.448465 where: bonds (distance) C4'-P energy: -54.363 bonds (distance) P-C4' energy: -57.046 flat angles C4'-P-C4' energy: -56.201 flat angles P-C4'-P energy: -42.791 tors. eta vs tors. theta energy: -72.048 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1107.180039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.180039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.180039 (E_RNA) where: Base-Base interactions energy: -646.966 where: short stacking energy: -251.691 Base-Backbone interact. energy: -0.599 local terms energy: -279.615115 where: bonds (distance) C4'-P energy: -55.649 bonds (distance) P-C4' energy: -53.847 flat angles C4'-P-C4' energy: -56.572 flat angles P-C4'-P energy: -37.839 tors. eta vs tors. theta energy: -75.707 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1073.535136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.535136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.335136 (E_RNA) where: Base-Base interactions energy: -624.576 where: short stacking energy: -259.798 Base-Backbone interact. energy: 1.984 local terms energy: -272.742558 where: bonds (distance) C4'-P energy: -48.741 bonds (distance) P-C4' energy: -57.137 flat angles C4'-P-C4' energy: -60.000 flat angles P-C4'-P energy: -37.057 tors. eta vs tors. theta energy: -69.806 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1065.469689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.469689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.869689 (E_RNA) where: Base-Base interactions energy: -620.193 where: short stacking energy: -255.687 Base-Backbone interact. energy: -0.510 local terms energy: -270.167122 where: bonds (distance) C4'-P energy: -49.415 bonds (distance) P-C4' energy: -52.492 flat angles C4'-P-C4' energy: -56.202 flat angles P-C4'-P energy: -38.972 tors. eta vs tors. theta energy: -73.087 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1026.155580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.155580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.755580 (E_RNA) where: Base-Base interactions energy: -582.909 where: short stacking energy: -237.602 Base-Backbone interact. energy: -0.495 local terms energy: -266.351453 where: bonds (distance) C4'-P energy: -49.328 bonds (distance) P-C4' energy: -40.618 flat angles C4'-P-C4' energy: -59.356 flat angles P-C4'-P energy: -40.728 tors. eta vs tors. theta energy: -76.322 Dist. restrs. and SS energy: -176.400 (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: 358 Temperature: 1.150000 Total energy: -1003.275991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.275991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.075991 (E_RNA) where: Base-Base interactions energy: -571.343 where: short stacking energy: -220.038 Base-Backbone interact. energy: -1.085 local terms energy: -252.648187 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -50.570 flat angles C4'-P-C4' energy: -56.718 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -61.098 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1024.919380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.919380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.719380 (E_RNA) where: Base-Base interactions energy: -590.148 where: short stacking energy: -236.812 Base-Backbone interact. energy: -0.639 local terms energy: -255.932308 where: bonds (distance) C4'-P energy: -53.051 bonds (distance) P-C4' energy: -43.016 flat angles C4'-P-C4' energy: -63.386 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -72.705 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -969.344938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.344938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.144938 (E_RNA) where: Base-Base interactions energy: -565.841 where: short stacking energy: -216.825 Base-Backbone interact. energy: -0.234 local terms energy: -225.070273 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -50.020 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -60.404 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -918.019501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.019501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.819501 (E_RNA) where: Base-Base interactions energy: -535.361 where: short stacking energy: -192.160 Base-Backbone interact. energy: 1.207 local terms energy: -205.665096 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -53.441 flat angles C4'-P-C4' energy: -37.955 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -898.116704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.116704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.516704 (E_RNA) where: Base-Base interactions energy: -517.395 where: short stacking energy: -201.758 Base-Backbone interact. energy: 1.007 local terms energy: -207.128872 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -52.544 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -57.670 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1119.241796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.241796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.041796 (E_RNA) where: Base-Base interactions energy: -644.833 where: short stacking energy: -256.149 Base-Backbone interact. energy: -0.619 local terms energy: -295.590534 where: bonds (distance) C4'-P energy: -56.954 bonds (distance) P-C4' energy: -54.506 flat angles C4'-P-C4' energy: -63.212 flat angles P-C4'-P energy: -46.301 tors. eta vs tors. theta energy: -74.618 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1115.976100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.976100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.576100 (E_RNA) where: Base-Base interactions energy: -640.847 where: short stacking energy: -257.105 Base-Backbone interact. energy: 2.234 local terms energy: -300.962701 where: bonds (distance) C4'-P energy: -59.866 bonds (distance) P-C4' energy: -61.199 flat angles C4'-P-C4' energy: -55.621 flat angles P-C4'-P energy: -38.179 tors. eta vs tors. theta energy: -86.098 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1090.374361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.374361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.174361 (E_RNA) where: Base-Base interactions energy: -631.843 where: short stacking energy: -264.849 Base-Backbone interact. energy: -0.235 local terms energy: -280.096483 where: bonds (distance) C4'-P energy: -53.441 bonds (distance) P-C4' energy: -56.800 flat angles C4'-P-C4' energy: -58.559 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -77.298 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1074.694505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.694505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.294505 (E_RNA) where: Base-Base interactions energy: -638.981 where: short stacking energy: -251.019 Base-Backbone interact. energy: -0.576 local terms energy: -258.737369 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -48.898 flat angles C4'-P-C4' energy: -60.599 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -70.692 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1031.004093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.004093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.604093 (E_RNA) where: Base-Base interactions energy: -611.923 where: short stacking energy: -250.713 Base-Backbone interact. energy: -0.839 local terms energy: -241.842591 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -35.767 flat angles C4'-P-C4' energy: -55.040 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -75.895 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1005.353981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.353981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.153981 (E_RNA) where: Base-Base interactions energy: -582.151 where: short stacking energy: -231.890 Base-Backbone interact. energy: -0.461 local terms energy: -244.541425 where: bonds (distance) C4'-P energy: -49.990 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -48.844 flat angles P-C4'-P energy: -33.742 tors. eta vs tors. theta energy: -66.389 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -968.243061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.243061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.043061 (E_RNA) where: Base-Base interactions energy: -541.203 where: short stacking energy: -214.505 Base-Backbone interact. energy: -1.143 local terms energy: -247.696341 where: bonds (distance) C4'-P energy: -47.955 bonds (distance) P-C4' energy: -46.312 flat angles C4'-P-C4' energy: -54.762 flat angles P-C4'-P energy: -38.640 tors. eta vs tors. theta energy: -60.027 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -932.412981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.412981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.012981 (E_RNA) where: Base-Base interactions energy: -547.646 where: short stacking energy: -206.292 Base-Backbone interact. energy: 4.421 local terms energy: -212.788083 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -51.565 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -53.923 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -898.685965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.685965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.485965 (E_RNA) where: Base-Base interactions energy: -491.555 where: short stacking energy: -178.584 Base-Backbone interact. energy: -2.147 local terms energy: -226.783913 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -59.967 flat angles C4'-P-C4' energy: -53.411 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -42.475 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -906.041597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.041597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.241597 (E_RNA) where: Base-Base interactions energy: -526.170 where: short stacking energy: -199.658 Base-Backbone interact. energy: -0.061 local terms energy: -207.010744 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -45.196 flat angles C4'-P-C4' energy: -52.072 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -57.395 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1123.341489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.341489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.941489 (E_RNA) where: Base-Base interactions energy: -659.748 where: short stacking energy: -273.930 Base-Backbone interact. energy: -0.261 local terms energy: -286.933013 where: bonds (distance) C4'-P energy: -52.703 bonds (distance) P-C4' energy: -47.133 flat angles C4'-P-C4' energy: -64.381 flat angles P-C4'-P energy: -38.260 tors. eta vs tors. theta energy: -84.456 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1125.844936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.844936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.844936 (E_RNA) where: Base-Base interactions energy: -665.281 where: short stacking energy: -285.044 Base-Backbone interact. energy: -0.187 local terms energy: -280.376107 where: bonds (distance) C4'-P energy: -44.666 bonds (distance) P-C4' energy: -59.477 flat angles C4'-P-C4' energy: -60.898 flat angles P-C4'-P energy: -42.253 tors. eta vs tors. theta energy: -73.082 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1081.182890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.182890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.182890 (E_RNA) where: Base-Base interactions energy: -622.581 where: short stacking energy: -248.878 Base-Backbone interact. energy: -1.637 local terms energy: -276.964302 where: bonds (distance) C4'-P energy: -51.039 bonds (distance) P-C4' energy: -52.663 flat angles C4'-P-C4' energy: -59.072 flat angles P-C4'-P energy: -41.138 tors. eta vs tors. theta energy: -73.054 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1062.475517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.475517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.075517 (E_RNA) where: Base-Base interactions energy: -609.556 where: short stacking energy: -250.855 Base-Backbone interact. energy: -0.242 local terms energy: -276.277134 where: bonds (distance) C4'-P energy: -49.830 bonds (distance) P-C4' energy: -47.995 flat angles C4'-P-C4' energy: -63.525 flat angles P-C4'-P energy: -43.266 tors. eta vs tors. theta energy: -71.661 Dist. restrs. and SS energy: -176.400 (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: 360 Temperature: 1.100000 Total energy: -1018.967636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.967636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.767636 (E_RNA) where: Base-Base interactions energy: -577.175 where: short stacking energy: -227.181 Base-Backbone interact. energy: -1.248 local terms energy: -262.344590 where: bonds (distance) C4'-P energy: -55.160 bonds (distance) P-C4' energy: -55.044 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -66.862 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1032.820313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.820313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.820313 (E_RNA) where: Base-Base interactions energy: -608.732 where: short stacking energy: -248.754 Base-Backbone interact. energy: 0.383 local terms energy: -253.470610 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -50.777 flat angles C4'-P-C4' energy: -55.232 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -72.724 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -994.859550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.859550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.459550 (E_RNA) where: Base-Base interactions energy: -596.100 where: short stacking energy: -235.407 Base-Backbone interact. energy: 1.284 local terms energy: -223.643543 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -47.954 flat angles P-C4'-P energy: -35.250 tors. eta vs tors. theta energy: -69.680 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -942.058633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.058633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.258633 (E_RNA) where: Base-Base interactions energy: -540.338 where: short stacking energy: -212.476 Base-Backbone interact. energy: 1.951 local terms energy: -230.871072 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -53.473 flat angles C4'-P-C4' energy: -53.760 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -59.719 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -927.352320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.352320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.152320 (E_RNA) where: Base-Base interactions energy: -526.085 where: short stacking energy: -211.357 Base-Backbone interact. energy: -1.100 local terms energy: -230.967730 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -53.359 flat angles P-C4'-P energy: -34.778 tors. eta vs tors. theta energy: -51.860 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -864.984382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.984382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.184382 (E_RNA) where: Base-Base interactions energy: -491.296 where: short stacking energy: -180.798 Base-Backbone interact. energy: -2.697 local terms energy: -198.192364 where: bonds (distance) C4'-P energy: -40.452 bonds (distance) P-C4' energy: -39.247 flat angles C4'-P-C4' energy: -43.028 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -53.008 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1152.721405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.721405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.521405 (E_RNA) where: Base-Base interactions energy: -672.170 where: short stacking energy: -284.998 Base-Backbone interact. energy: -0.316 local terms energy: -302.035584 where: bonds (distance) C4'-P energy: -52.755 bonds (distance) P-C4' energy: -57.714 flat angles C4'-P-C4' energy: -65.022 flat angles P-C4'-P energy: -38.739 tors. eta vs tors. theta energy: -87.805 Dist. restrs. and SS energy: -178.200 (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: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1120.972750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.972750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.572750 (E_RNA) where: Base-Base interactions energy: -655.099 where: short stacking energy: -254.852 Base-Backbone interact. energy: 2.902 local terms energy: -292.375622 where: bonds (distance) C4'-P energy: -58.423 bonds (distance) P-C4' energy: -59.351 flat angles C4'-P-C4' energy: -62.039 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -78.615 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1079.601679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.601679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.401679 (E_RNA) where: Base-Base interactions energy: -623.967 where: short stacking energy: -256.983 Base-Backbone interact. energy: -0.167 local terms energy: -277.267911 where: bonds (distance) C4'-P energy: -46.514 bonds (distance) P-C4' energy: -54.277 flat angles C4'-P-C4' energy: -60.181 flat angles P-C4'-P energy: -38.774 tors. eta vs tors. theta energy: -77.523 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1046.214582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.214582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.214582 (E_RNA) where: Base-Base interactions energy: -616.539 where: short stacking energy: -254.746 Base-Backbone interact. energy: -0.745 local terms energy: -248.930650 where: bonds (distance) C4'-P energy: -48.803 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -55.797 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -66.815 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1011.655783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.655783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.855783 (E_RNA) where: Base-Base interactions energy: -574.719 where: short stacking energy: -225.909 Base-Backbone interact. energy: -1.482 local terms energy: -262.654637 where: bonds (distance) C4'-P energy: -52.313 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -60.384 flat angles P-C4'-P energy: -41.692 tors. eta vs tors. theta energy: -62.389 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1035.046460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.046460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.846460 (E_RNA) where: Base-Base interactions energy: -609.142 where: short stacking energy: -235.767 Base-Backbone interact. energy: 2.207 local terms energy: -249.912281 where: bonds (distance) C4'-P energy: -53.547 bonds (distance) P-C4' energy: -46.994 flat angles C4'-P-C4' energy: -51.167 flat angles P-C4'-P energy: -37.404 tors. eta vs tors. theta energy: -60.801 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -987.253857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.253857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.853857 (E_RNA) where: Base-Base interactions energy: -574.030 where: short stacking energy: -213.736 Base-Backbone interact. energy: -0.750 local terms energy: -236.073849 where: bonds (distance) C4'-P energy: -48.129 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -36.591 tors. eta vs tors. theta energy: -63.739 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -948.840817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.840817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.240817 (E_RNA) where: Base-Base interactions energy: -539.618 where: short stacking energy: -202.178 Base-Backbone interact. energy: -0.816 local terms energy: -233.806754 where: bonds (distance) C4'-P energy: -46.122 bonds (distance) P-C4' energy: -50.347 flat angles C4'-P-C4' energy: -45.319 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: -58.773 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -937.783163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.783163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.783163 (E_RNA) where: Base-Base interactions energy: -527.882 where: short stacking energy: -205.075 Base-Backbone interact. energy: -1.184 local terms energy: -228.717811 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -49.708 flat angles C4'-P-C4' energy: -56.959 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -58.667 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -899.347033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.347033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.147033 (E_RNA) where: Base-Base interactions energy: -506.794 where: short stacking energy: -184.925 Base-Backbone interact. energy: -1.128 local terms energy: -213.225307 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -53.748 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1139.501252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.501252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.101252 (E_RNA) where: Base-Base interactions energy: -670.965 where: short stacking energy: -278.155 Base-Backbone interact. energy: -0.116 local terms energy: -292.020102 where: bonds (distance) C4'-P energy: -61.502 bonds (distance) P-C4' energy: -50.271 flat angles C4'-P-C4' energy: -62.976 flat angles P-C4'-P energy: -39.880 tors. eta vs tors. theta energy: -77.392 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1118.964113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.964113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.364113 (E_RNA) where: Base-Base interactions energy: -649.516 where: short stacking energy: -268.103 Base-Backbone interact. energy: -2.172 local terms energy: -292.676753 where: bonds (distance) C4'-P energy: -53.980 bonds (distance) P-C4' energy: -55.620 flat angles C4'-P-C4' energy: -62.749 flat angles P-C4'-P energy: -38.001 tors. eta vs tors. theta energy: -82.327 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1078.995239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.995239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.595239 (E_RNA) where: Base-Base interactions energy: -627.141 where: short stacking energy: -259.607 Base-Backbone interact. energy: -0.032 local terms energy: -275.422764 where: bonds (distance) C4'-P energy: -48.930 bonds (distance) P-C4' energy: -59.139 flat angles C4'-P-C4' energy: -49.830 flat angles P-C4'-P energy: -40.044 tors. eta vs tors. theta energy: -77.478 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1074.853580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.853580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.653580 (E_RNA) where: Base-Base interactions energy: -604.824 where: short stacking energy: -237.331 Base-Backbone interact. energy: -0.221 local terms energy: -291.608829 where: bonds (distance) C4'-P energy: -57.136 bonds (distance) P-C4' energy: -58.702 flat angles C4'-P-C4' energy: -61.883 flat angles P-C4'-P energy: -36.392 tors. eta vs tors. theta energy: -77.496 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1050.318511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.318511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.118511 (E_RNA) where: Base-Base interactions energy: -608.747 where: short stacking energy: -244.863 Base-Backbone interact. energy: 1.123 local terms energy: -264.493851 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -53.260 flat angles C4'-P-C4' energy: -56.365 flat angles P-C4'-P energy: -40.046 tors. eta vs tors. theta energy: -69.456 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -996.779554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.779554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.579554 (E_RNA) where: Base-Base interactions energy: -582.747 where: short stacking energy: -232.734 Base-Backbone interact. energy: 0.021 local terms energy: -235.853516 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -53.275 flat angles C4'-P-C4' energy: -56.254 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -56.848 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -970.203431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.203431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.203431 (E_RNA) where: Base-Base interactions energy: -559.826 where: short stacking energy: -223.421 Base-Backbone interact. energy: -0.031 local terms energy: -230.346842 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -50.227 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -61.823 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -941.713233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.713233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.513233 (E_RNA) where: Base-Base interactions energy: -546.961 where: short stacking energy: -216.734 Base-Backbone interact. energy: -0.786 local terms energy: -215.766241 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -45.629 flat angles C4'-P-C4' energy: -49.863 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -60.381 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -917.870616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.870616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.470616 (E_RNA) where: Base-Base interactions energy: -530.428 where: short stacking energy: -203.569 Base-Backbone interact. energy: -0.392 local terms energy: -210.649974 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -48.729 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -54.272 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -862.119672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.119672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.319672 (E_RNA) where: Base-Base interactions energy: -482.723 where: short stacking energy: -175.407 Base-Backbone interact. energy: -1.367 local terms energy: -205.229134 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -45.586 flat angles C4'-P-C4' energy: -41.682 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1145.906610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.906610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.706610 (E_RNA) where: Base-Base interactions energy: -682.178 where: short stacking energy: -279.691 Base-Backbone interact. energy: -0.344 local terms energy: -285.184898 where: bonds (distance) C4'-P energy: -53.909 bonds (distance) P-C4' energy: -51.898 flat angles C4'-P-C4' energy: -61.032 flat angles P-C4'-P energy: -36.695 tors. eta vs tors. theta energy: -81.651 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1111.443590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.443590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.243590 (E_RNA) where: Base-Base interactions energy: -639.846 where: short stacking energy: -256.470 Base-Backbone interact. energy: -1.285 local terms energy: -292.112697 where: bonds (distance) C4'-P energy: -53.576 bonds (distance) P-C4' energy: -60.296 flat angles C4'-P-C4' energy: -64.890 flat angles P-C4'-P energy: -37.974 tors. eta vs tors. theta energy: -75.377 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1081.770299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.770299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.370299 (E_RNA) where: Base-Base interactions energy: -623.090 where: short stacking energy: -263.034 Base-Backbone interact. energy: -0.128 local terms energy: -282.152395 where: bonds (distance) C4'-P energy: -54.703 bonds (distance) P-C4' energy: -56.371 flat angles C4'-P-C4' energy: -60.584 flat angles P-C4'-P energy: -35.733 tors. eta vs tors. theta energy: -74.762 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1088.534108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.534108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.534108 (E_RNA) where: Base-Base interactions energy: -627.020 where: short stacking energy: -256.699 Base-Backbone interact. energy: -1.545 local terms energy: -279.969283 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -52.720 flat angles C4'-P-C4' energy: -62.583 flat angles P-C4'-P energy: -43.914 tors. eta vs tors. theta energy: -73.202 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1048.377531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.377531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.177531 (E_RNA) where: Base-Base interactions energy: -611.861 where: short stacking energy: -244.969 Base-Backbone interact. energy: 0.609 local terms energy: -258.925240 where: bonds (distance) C4'-P energy: -46.657 bonds (distance) P-C4' energy: -54.257 flat angles C4'-P-C4' energy: -52.847 flat angles P-C4'-P energy: -36.708 tors. eta vs tors. theta energy: -68.456 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1003.251237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.251237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.251237 (E_RNA) where: Base-Base interactions energy: -576.731 where: short stacking energy: -231.074 Base-Backbone interact. energy: -1.063 local terms energy: -245.456909 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -46.460 flat angles C4'-P-C4' energy: -55.043 flat angles P-C4'-P energy: -34.589 tors. eta vs tors. theta energy: -69.044 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1000.719676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.719676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.719676 (E_RNA) where: Base-Base interactions energy: -583.424 where: short stacking energy: -233.669 Base-Backbone interact. energy: 0.151 local terms energy: -237.446446 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -41.579 flat angles C4'-P-C4' energy: -60.770 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -68.071 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -954.282663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.282663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.882663 (E_RNA) where: Base-Base interactions energy: -553.689 where: short stacking energy: -221.823 Base-Backbone interact. energy: 1.784 local terms energy: -225.977734 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -48.485 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -58.129 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -917.921896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.921896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.921896 (E_RNA) where: Base-Base interactions energy: -516.887 where: short stacking energy: -202.052 Base-Backbone interact. energy: 0.014 local terms energy: -221.048237 where: bonds (distance) C4'-P energy: -37.710 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -46.978 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -58.040 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -863.704785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.704785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.104785 (E_RNA) where: Base-Base interactions energy: -496.010 where: short stacking energy: -184.291 Base-Backbone interact. energy: -0.966 local terms energy: -192.129458 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -46.072 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1154.154595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.154595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.154595 (E_RNA) where: Base-Base interactions energy: -677.802 where: short stacking energy: -286.977 Base-Backbone interact. energy: 1.877 local terms energy: -298.229476 where: bonds (distance) C4'-P energy: -53.596 bonds (distance) P-C4' energy: -61.133 flat angles C4'-P-C4' energy: -62.383 flat angles P-C4'-P energy: -40.798 tors. eta vs tors. theta energy: -80.319 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1097.861596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.861596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.461596 (E_RNA) where: Base-Base interactions energy: -631.692 where: short stacking energy: -261.609 Base-Backbone interact. energy: -1.721 local terms energy: -288.048824 where: bonds (distance) C4'-P energy: -56.889 bonds (distance) P-C4' energy: -62.647 flat angles C4'-P-C4' energy: -54.554 flat angles P-C4'-P energy: -37.653 tors. eta vs tors. theta energy: -76.307 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1105.778223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.778223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.778223 (E_RNA) where: Base-Base interactions energy: -651.827 where: short stacking energy: -265.563 Base-Backbone interact. energy: -1.175 local terms energy: -272.775307 where: bonds (distance) C4'-P energy: -46.770 bonds (distance) P-C4' energy: -58.170 flat angles C4'-P-C4' energy: -57.797 flat angles P-C4'-P energy: -37.074 tors. eta vs tors. theta energy: -72.964 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1049.999035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.999035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.599035 (E_RNA) where: Base-Base interactions energy: -624.455 where: short stacking energy: -262.377 Base-Backbone interact. energy: -1.056 local terms energy: -248.088635 where: bonds (distance) C4'-P energy: -48.493 bonds (distance) P-C4' energy: -39.620 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -37.574 tors. eta vs tors. theta energy: -71.550 Dist. restrs. and SS energy: -176.400 (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: 364 Temperature: 1.100000 Total energy: -1058.487065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.487065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.087065 (E_RNA) where: Base-Base interactions energy: -625.006 where: short stacking energy: -263.153 Base-Backbone interact. energy: 1.086 local terms energy: -258.166550 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -55.028 flat angles P-C4'-P energy: -42.649 tors. eta vs tors. theta energy: -74.842 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1023.619143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.619143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.419143 (E_RNA) where: Base-Base interactions energy: -598.498 where: short stacking energy: -238.839 Base-Backbone interact. energy: -0.962 local terms energy: -245.958935 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -49.868 flat angles C4'-P-C4' energy: -48.809 flat angles P-C4'-P energy: -38.434 tors. eta vs tors. theta energy: -66.578 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1008.712813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.712813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.712813 (E_RNA) where: Base-Base interactions energy: -594.139 where: short stacking energy: -236.489 Base-Backbone interact. energy: -0.751 local terms energy: -233.822698 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -54.916 flat angles P-C4'-P energy: -37.081 tors. eta vs tors. theta energy: -66.533 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -980.510472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.510472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.910472 (E_RNA) where: Base-Base interactions energy: -564.343 where: short stacking energy: -220.442 Base-Backbone interact. energy: 0.549 local terms energy: -242.116992 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -46.776 flat angles C4'-P-C4' energy: -56.278 flat angles P-C4'-P energy: -38.337 tors. eta vs tors. theta energy: -55.484 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -930.666035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.666035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.466035 (E_RNA) where: Base-Base interactions energy: -528.423 where: short stacking energy: -208.427 Base-Backbone interact. energy: 0.533 local terms energy: -224.575970 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -53.923 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -56.334 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -853.054344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.054344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.054344 (E_RNA) where: Base-Base interactions energy: -491.443 where: short stacking energy: -184.189 Base-Backbone interact. energy: 2.530 local terms energy: -193.141866 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1151.649355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.649355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.449355 (E_RNA) where: Base-Base interactions energy: -683.532 where: short stacking energy: -278.167 Base-Backbone interact. energy: 0.339 local terms energy: -290.255632 where: bonds (distance) C4'-P energy: -55.560 bonds (distance) P-C4' energy: -57.858 flat angles C4'-P-C4' energy: -57.849 flat angles P-C4'-P energy: -39.144 tors. eta vs tors. theta energy: -79.844 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1110.807375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.807375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.607375 (E_RNA) where: Base-Base interactions energy: -634.695 where: short stacking energy: -266.940 Base-Backbone interact. energy: -0.617 local terms energy: -297.295122 where: bonds (distance) C4'-P energy: -60.977 bonds (distance) P-C4' energy: -57.087 flat angles C4'-P-C4' energy: -62.835 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -84.723 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1092.030729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.030729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.630729 (E_RNA) where: Base-Base interactions energy: -644.553 where: short stacking energy: -244.787 Base-Backbone interact. energy: -0.066 local terms energy: -271.011375 where: bonds (distance) C4'-P energy: -49.515 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -62.156 flat angles P-C4'-P energy: -40.591 tors. eta vs tors. theta energy: -70.484 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1051.872622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.872622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.472622 (E_RNA) where: Base-Base interactions energy: -595.615 where: short stacking energy: -241.818 Base-Backbone interact. energy: -1.585 local terms energy: -278.272292 where: bonds (distance) C4'-P energy: -56.175 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -61.539 flat angles P-C4'-P energy: -45.375 tors. eta vs tors. theta energy: -68.890 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1066.949018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.949018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.949018 (E_RNA) where: Base-Base interactions energy: -622.373 where: short stacking energy: -246.682 Base-Backbone interact. energy: -0.793 local terms energy: -263.783118 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -52.988 flat angles C4'-P-C4' energy: -58.040 flat angles P-C4'-P energy: -37.562 tors. eta vs tors. theta energy: -70.572 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1001.925680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.925680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.325680 (E_RNA) where: Base-Base interactions energy: -577.403 where: short stacking energy: -228.029 Base-Backbone interact. energy: -0.857 local terms energy: -249.065014 where: bonds (distance) C4'-P energy: -49.129 bonds (distance) P-C4' energy: -51.936 flat angles C4'-P-C4' energy: -54.575 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -57.409 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1004.647415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.647415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.247415 (E_RNA) where: Base-Base interactions energy: -574.565 where: short stacking energy: -233.065 Base-Backbone interact. energy: 1.505 local terms energy: -255.187674 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -59.504 flat angles C4'-P-C4' energy: -50.715 flat angles P-C4'-P energy: -37.910 tors. eta vs tors. theta energy: -62.082 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -941.967627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.967627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.567627 (E_RNA) where: Base-Base interactions energy: -541.689 where: short stacking energy: -191.088 Base-Backbone interact. energy: -0.809 local terms energy: -223.070116 where: bonds (distance) C4'-P energy: -45.431 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -48.802 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -53.627 Dist. restrs. and SS energy: -176.400 (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: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -945.246441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.246441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.846441 (E_RNA) where: Base-Base interactions energy: -547.307 where: short stacking energy: -203.546 Base-Backbone interact. energy: -1.335 local terms energy: -220.205186 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -48.642 flat angles C4'-P-C4' energy: -55.413 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -53.112 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -883.746148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.746148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.746148 (E_RNA) where: Base-Base interactions energy: -498.381 where: short stacking energy: -186.937 Base-Backbone interact. energy: -1.105 local terms energy: -213.259728 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -47.139 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -53.977 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1147.790044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.790044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.590044 (E_RNA) where: Base-Base interactions energy: -681.594 where: short stacking energy: -277.974 Base-Backbone interact. energy: 2.453 local terms energy: -290.448617 where: bonds (distance) C4'-P energy: -55.927 bonds (distance) P-C4' energy: -58.248 flat angles C4'-P-C4' energy: -57.821 flat angles P-C4'-P energy: -46.745 tors. eta vs tors. theta energy: -71.708 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1109.566431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.566431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.366431 (E_RNA) where: Base-Base interactions energy: -655.576 where: short stacking energy: -264.654 Base-Backbone interact. energy: -0.860 local terms energy: -274.930284 where: bonds (distance) C4'-P energy: -53.600 bonds (distance) P-C4' energy: -55.288 flat angles C4'-P-C4' energy: -56.095 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -79.225 Dist. restrs. and SS energy: -178.200 (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: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1090.708582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.708582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.708582 (E_RNA) where: Base-Base interactions energy: -647.904 where: short stacking energy: -264.216 Base-Backbone interact. energy: -1.035 local terms energy: -261.769577 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -60.064 flat angles P-C4'-P energy: -47.736 tors. eta vs tors. theta energy: -76.652 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1075.290973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.290973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.690973 (E_RNA) where: Base-Base interactions energy: -635.160 where: short stacking energy: -250.207 Base-Backbone interact. energy: 0.529 local terms energy: -266.060614 where: bonds (distance) C4'-P energy: -54.538 bonds (distance) P-C4' energy: -46.942 flat angles C4'-P-C4' energy: -56.524 flat angles P-C4'-P energy: -38.844 tors. eta vs tors. theta energy: -69.213 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1024.708043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.708043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.508043 (E_RNA) where: Base-Base interactions energy: -603.701 where: short stacking energy: -246.742 Base-Backbone interact. energy: -2.357 local terms energy: -240.449619 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -50.170 flat angles C4'-P-C4' energy: -62.190 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -68.264 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1010.847992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.847992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.447992 (E_RNA) where: Base-Base interactions energy: -577.191 where: short stacking energy: -218.467 Base-Backbone interact. energy: -0.292 local terms energy: -256.964635 where: bonds (distance) C4'-P energy: -47.035 bonds (distance) P-C4' energy: -50.781 flat angles C4'-P-C4' energy: -52.381 flat angles P-C4'-P energy: -37.123 tors. eta vs tors. theta energy: -69.645 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -951.675147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.675147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.675147 (E_RNA) where: Base-Base interactions energy: -540.004 where: short stacking energy: -206.418 Base-Backbone interact. energy: -0.346 local terms energy: -231.324744 where: bonds (distance) C4'-P energy: -46.401 bonds (distance) P-C4' energy: -49.529 flat angles C4'-P-C4' energy: -48.520 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -57.253 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -958.532385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.532385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.532385 (E_RNA) where: Base-Base interactions energy: -552.045 where: short stacking energy: -208.734 Base-Backbone interact. energy: -0.579 local terms energy: -225.908288 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -61.579 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -886.271150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.271150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.071150 (E_RNA) where: Base-Base interactions energy: -518.945 where: short stacking energy: -195.213 Base-Backbone interact. energy: 0.215 local terms energy: -189.341083 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -47.712 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -910.996396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.996396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.796396 (E_RNA) where: Base-Base interactions energy: -533.724 where: short stacking energy: -187.698 Base-Backbone interact. energy: 0.469 local terms energy: -199.541700 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -42.684 flat angles P-C4'-P energy: -38.376 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1132.592041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.592041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.592041 (E_RNA) where: Base-Base interactions energy: -667.142 where: short stacking energy: -263.410 Base-Backbone interact. energy: -1.821 local terms energy: -283.629640 where: bonds (distance) C4'-P energy: -51.991 bonds (distance) P-C4' energy: -54.864 flat angles C4'-P-C4' energy: -63.615 flat angles P-C4'-P energy: -39.438 tors. eta vs tors. theta energy: -73.722 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1120.583241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.583241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.583241 (E_RNA) where: Base-Base interactions energy: -654.874 where: short stacking energy: -276.579 Base-Backbone interact. energy: 0.108 local terms energy: -285.817593 where: bonds (distance) C4'-P energy: -51.055 bonds (distance) P-C4' energy: -53.075 flat angles C4'-P-C4' energy: -60.584 flat angles P-C4'-P energy: -41.878 tors. eta vs tors. theta energy: -79.226 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1099.556433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.556433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.156433 (E_RNA) where: Base-Base interactions energy: -639.195 where: short stacking energy: -254.948 Base-Backbone interact. energy: -1.446 local terms energy: -282.515233 where: bonds (distance) C4'-P energy: -52.814 bonds (distance) P-C4' energy: -49.065 flat angles C4'-P-C4' energy: -61.252 flat angles P-C4'-P energy: -37.345 tors. eta vs tors. theta energy: -82.039 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1067.605046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.605046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.605046 (E_RNA) where: Base-Base interactions energy: -619.579 where: short stacking energy: -254.626 Base-Backbone interact. energy: -0.351 local terms energy: -267.674225 where: bonds (distance) C4'-P energy: -56.189 bonds (distance) P-C4' energy: -51.467 flat angles C4'-P-C4' energy: -52.653 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -73.851 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1026.635380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.635380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.035380 (E_RNA) where: Base-Base interactions energy: -585.062 where: short stacking energy: -237.106 Base-Backbone interact. energy: 1.370 local terms energy: -268.344204 where: bonds (distance) C4'-P energy: -49.269 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -60.829 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -71.094 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -982.299614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.299614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.099614 (E_RNA) where: Base-Base interactions energy: -560.664 where: short stacking energy: -222.599 Base-Backbone interact. energy: -2.625 local terms energy: -240.810948 where: bonds (distance) C4'-P energy: -39.456 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -56.859 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -66.068 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -983.996329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.996329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.796329 (E_RNA) where: Base-Base interactions energy: -566.163 where: short stacking energy: -224.808 Base-Backbone interact. energy: 0.466 local terms energy: -240.099009 where: bonds (distance) C4'-P energy: -50.012 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -52.369 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -60.264 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -945.348082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.348082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.348082 (E_RNA) where: Base-Base interactions energy: -544.656 where: short stacking energy: -216.431 Base-Backbone interact. energy: 1.089 local terms energy: -221.781446 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -44.917 flat angles C4'-P-C4' energy: -51.984 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -63.379 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -879.815031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.815031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.415031 (E_RNA) where: Base-Base interactions energy: -495.772 where: short stacking energy: -198.107 Base-Backbone interact. energy: 2.551 local terms energy: -219.194344 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -53.145 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -44.815 Dist. restrs. and SS energy: -167.400 (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: 367 Temperature: 1.350000 Total energy: -904.031446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.031446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.831446 (E_RNA) where: Base-Base interactions energy: -519.618 where: short stacking energy: -195.212 Base-Backbone interact. energy: -1.503 local terms energy: -213.710705 where: bonds (distance) C4'-P energy: -44.132 bonds (distance) P-C4' energy: -47.074 flat angles C4'-P-C4' energy: -45.470 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1109.795655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.795655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.595655 (E_RNA) where: Base-Base interactions energy: -643.859 where: short stacking energy: -246.665 Base-Backbone interact. energy: -1.294 local terms energy: -286.442785 where: bonds (distance) C4'-P energy: -53.358 bonds (distance) P-C4' energy: -59.623 flat angles C4'-P-C4' energy: -59.284 flat angles P-C4'-P energy: -43.556 tors. eta vs tors. theta energy: -70.622 Dist. restrs. and SS energy: -178.200 (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: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1124.822614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.822614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.422614 (E_RNA) where: Base-Base interactions energy: -653.783 where: short stacking energy: -264.904 Base-Backbone interact. energy: -1.783 local terms energy: -292.855892 where: bonds (distance) C4'-P energy: -51.452 bonds (distance) P-C4' energy: -58.695 flat angles C4'-P-C4' energy: -61.545 flat angles P-C4'-P energy: -45.161 tors. eta vs tors. theta energy: -76.003 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1097.129979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.129979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.129979 (E_RNA) where: Base-Base interactions energy: -646.266 where: short stacking energy: -264.576 Base-Backbone interact. energy: -1.473 local terms energy: -269.390657 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -52.632 flat angles C4'-P-C4' energy: -59.794 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -75.605 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1066.242462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.242462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.042462 (E_RNA) where: Base-Base interactions energy: -616.722 where: short stacking energy: -235.706 Base-Backbone interact. energy: -0.371 local terms energy: -270.949651 where: bonds (distance) C4'-P energy: -49.640 bonds (distance) P-C4' energy: -57.494 flat angles C4'-P-C4' energy: -54.799 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -73.970 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1037.111700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.111700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.111700 (E_RNA) where: Base-Base interactions energy: -591.328 where: short stacking energy: -248.124 Base-Backbone interact. energy: -0.254 local terms energy: -265.529837 where: bonds (distance) C4'-P energy: -51.803 bonds (distance) P-C4' energy: -52.361 flat angles C4'-P-C4' energy: -59.653 flat angles P-C4'-P energy: -39.268 tors. eta vs tors. theta energy: -62.444 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -982.533492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.533492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.533492 (E_RNA) where: Base-Base interactions energy: -566.602 where: short stacking energy: -239.783 Base-Backbone interact. energy: -0.142 local terms energy: -235.789964 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -50.623 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -66.955 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -988.106935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.106935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.106935 (E_RNA) where: Base-Base interactions energy: -580.985 where: short stacking energy: -224.253 Base-Backbone interact. energy: -0.730 local terms energy: -226.391690 where: bonds (distance) C4'-P energy: -36.200 bonds (distance) P-C4' energy: -52.441 flat angles C4'-P-C4' energy: -50.759 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -66.683 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -967.920765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.920765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.520765 (E_RNA) where: Base-Base interactions energy: -550.675 where: short stacking energy: -210.213 Base-Backbone interact. energy: 0.037 local terms energy: -240.882771 where: bonds (distance) C4'-P energy: -53.527 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -56.658 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -58.802 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -894.935357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.935357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.335357 (E_RNA) where: Base-Base interactions energy: -500.307 where: short stacking energy: -182.692 Base-Backbone interact. energy: -1.805 local terms energy: -218.223506 where: bonds (distance) C4'-P energy: -48.263 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -51.949 flat angles P-C4'-P energy: -37.828 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: -174.600 (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: 368 Temperature: 1.350000 Total energy: -886.439348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.439348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.839348 (E_RNA) where: Base-Base interactions energy: -513.730 where: short stacking energy: -196.675 Base-Backbone interact. energy: -1.558 local terms energy: -196.551524 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -45.531 flat angles C4'-P-C4' energy: -38.643 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1118.707237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.707237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.307237 (E_RNA) where: Base-Base interactions energy: -649.407 where: short stacking energy: -264.960 Base-Backbone interact. energy: -0.139 local terms energy: -292.761291 where: bonds (distance) C4'-P energy: -54.161 bonds (distance) P-C4' energy: -54.693 flat angles C4'-P-C4' energy: -60.845 flat angles P-C4'-P energy: -42.192 tors. eta vs tors. theta energy: -80.870 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1120.744523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.744523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.544523 (E_RNA) where: Base-Base interactions energy: -638.233 where: short stacking energy: -257.051 Base-Backbone interact. energy: -1.667 local terms energy: -302.645220 where: bonds (distance) C4'-P energy: -56.567 bonds (distance) P-C4' energy: -60.732 flat angles C4'-P-C4' energy: -63.831 flat angles P-C4'-P energy: -42.397 tors. eta vs tors. theta energy: -79.118 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1077.971531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.971531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.771531 (E_RNA) where: Base-Base interactions energy: -628.129 where: short stacking energy: -256.607 Base-Backbone interact. energy: -0.924 local terms energy: -270.718318 where: bonds (distance) C4'-P energy: -52.332 bonds (distance) P-C4' energy: -46.927 flat angles C4'-P-C4' energy: -49.668 flat angles P-C4'-P energy: -39.438 tors. eta vs tors. theta energy: -82.354 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1067.377141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.377141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.377141 (E_RNA) where: Base-Base interactions energy: -622.925 where: short stacking energy: -247.777 Base-Backbone interact. energy: -2.452 local terms energy: -262.000257 where: bonds (distance) C4'-P energy: -51.867 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -56.952 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -71.240 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1021.408652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.408652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.208652 (E_RNA) where: Base-Base interactions energy: -589.259 where: short stacking energy: -247.978 Base-Backbone interact. energy: -2.431 local terms energy: -251.518808 where: bonds (distance) C4'-P energy: -51.032 bonds (distance) P-C4' energy: -45.423 flat angles C4'-P-C4' energy: -57.858 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -65.219 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -993.833607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.833607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.633607 (E_RNA) where: Base-Base interactions energy: -567.571 where: short stacking energy: -226.079 Base-Backbone interact. energy: -0.666 local terms energy: -247.396928 where: bonds (distance) C4'-P energy: -49.805 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -50.174 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -68.062 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -974.013395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.013395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.413395 (E_RNA) where: Base-Base interactions energy: -565.484 where: short stacking energy: -235.439 Base-Backbone interact. energy: -1.544 local terms energy: -232.385334 where: bonds (distance) C4'-P energy: -48.305 bonds (distance) P-C4' energy: -45.798 flat angles C4'-P-C4' energy: -51.466 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -63.393 Dist. restrs. and SS energy: -174.600 (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: 369 Temperature: 1.250000 Total energy: -969.138514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.138514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.338514 (E_RNA) where: Base-Base interactions energy: -562.612 where: short stacking energy: -213.883 Base-Backbone interact. energy: -0.425 local terms energy: -233.301066 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -57.862 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -63.869 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -925.357793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.357793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.757793 (E_RNA) where: Base-Base interactions energy: -521.489 where: short stacking energy: -178.406 Base-Backbone interact. energy: -1.485 local terms energy: -227.783641 where: bonds (distance) C4'-P energy: -50.808 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -54.825 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: -174.600 (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: 369 Temperature: 1.350000 Total energy: -876.971894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.971894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.971894 (E_RNA) where: Base-Base interactions energy: -507.232 where: short stacking energy: -195.996 Base-Backbone interact. energy: 0.600 local terms energy: -199.339999 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -47.756 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -42.182 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1136.752727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.752727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.552727 (E_RNA) where: Base-Base interactions energy: -690.231 where: short stacking energy: -267.526 Base-Backbone interact. energy: -0.191 local terms energy: -268.130837 where: bonds (distance) C4'-P energy: -55.067 bonds (distance) P-C4' energy: -41.338 flat angles C4'-P-C4' energy: -58.733 flat angles P-C4'-P energy: -42.590 tors. eta vs tors. theta energy: -70.403 Dist. restrs. and SS energy: -178.200 (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: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1109.575145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.575145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.575145 (E_RNA) where: Base-Base interactions energy: -652.925 where: short stacking energy: -249.682 Base-Backbone interact. energy: -0.486 local terms energy: -276.165055 where: bonds (distance) C4'-P energy: -50.050 bonds (distance) P-C4' energy: -53.302 flat angles C4'-P-C4' energy: -58.855 flat angles P-C4'-P energy: -37.509 tors. eta vs tors. theta energy: -76.448 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1080.137124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.137124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.137124 (E_RNA) where: Base-Base interactions energy: -613.711 where: short stacking energy: -246.106 Base-Backbone interact. energy: -0.589 local terms energy: -285.836541 where: bonds (distance) C4'-P energy: -48.500 bonds (distance) P-C4' energy: -56.746 flat angles C4'-P-C4' energy: -66.308 flat angles P-C4'-P energy: -38.615 tors. eta vs tors. theta energy: -75.667 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1062.266316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.266316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.066316 (E_RNA) where: Base-Base interactions energy: -603.379 where: short stacking energy: -245.027 Base-Backbone interact. energy: 0.923 local terms energy: -281.610023 where: bonds (distance) C4'-P energy: -50.854 bonds (distance) P-C4' energy: -52.972 flat angles C4'-P-C4' energy: -61.036 flat angles P-C4'-P energy: -42.952 tors. eta vs tors. theta energy: -73.796 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1014.003749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.003749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.403749 (E_RNA) where: Base-Base interactions energy: -585.924 where: short stacking energy: -239.028 Base-Backbone interact. energy: 0.183 local terms energy: -253.663003 where: bonds (distance) C4'-P energy: -50.439 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -55.323 flat angles P-C4'-P energy: -36.030 tors. eta vs tors. theta energy: -66.139 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1004.817517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.817517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.017517 (E_RNA) where: Base-Base interactions energy: -579.484 where: short stacking energy: -223.346 Base-Backbone interact. energy: -0.324 local terms energy: -252.209503 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -52.310 flat angles C4'-P-C4' energy: -57.882 flat angles P-C4'-P energy: -41.382 tors. eta vs tors. theta energy: -56.274 Dist. restrs. and SS energy: -172.800 (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: 370 Temperature: 1.200000 Total energy: -968.382425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.382425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.182425 (E_RNA) where: Base-Base interactions energy: -558.286 where: short stacking energy: -215.967 Base-Backbone interact. energy: 1.123 local terms energy: -233.019975 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -60.504 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -64.707 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -957.220819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.220819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.020819 (E_RNA) where: Base-Base interactions energy: -544.944 where: short stacking energy: -221.356 Base-Backbone interact. energy: -0.769 local terms energy: -233.307657 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -53.075 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -62.537 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -922.749322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.749322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.149322 (E_RNA) where: Base-Base interactions energy: -533.447 where: short stacking energy: -194.955 Base-Backbone interact. energy: -2.040 local terms energy: -221.662696 where: bonds (distance) C4'-P energy: -52.079 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -48.864 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -55.733 Dist. restrs. and SS energy: -165.600 (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: 370 Temperature: 1.350000 Total energy: -893.427228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.427228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.827228 (E_RNA) where: Base-Base interactions energy: -507.213 where: short stacking energy: -185.899 Base-Backbone interact. energy: 1.926 local terms energy: -213.539989 where: bonds (distance) C4'-P energy: -51.434 bonds (distance) P-C4' energy: -48.509 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -35.787 tors. eta vs tors. theta energy: -34.930 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1122.360608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.360608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.960608 (E_RNA) where: Base-Base interactions energy: -665.487 where: short stacking energy: -273.815 Base-Backbone interact. energy: -0.668 local terms energy: -279.806003 where: bonds (distance) C4'-P energy: -56.742 bonds (distance) P-C4' energy: -52.866 flat angles C4'-P-C4' energy: -64.450 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -73.462 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1119.378684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.378684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.178684 (E_RNA) where: Base-Base interactions energy: -659.755 where: short stacking energy: -257.660 Base-Backbone interact. energy: 0.152 local terms energy: -281.576071 where: bonds (distance) C4'-P energy: -56.621 bonds (distance) P-C4' energy: -52.602 flat angles C4'-P-C4' energy: -54.511 flat angles P-C4'-P energy: -41.561 tors. eta vs tors. theta energy: -76.281 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1086.442474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.442474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.642474 (E_RNA) where: Base-Base interactions energy: -630.675 where: short stacking energy: -253.445 Base-Backbone interact. energy: 1.689 local terms energy: -284.656110 where: bonds (distance) C4'-P energy: -56.915 bonds (distance) P-C4' energy: -55.541 flat angles C4'-P-C4' energy: -58.554 flat angles P-C4'-P energy: -38.174 tors. eta vs tors. theta energy: -75.472 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1043.263743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.263743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.663743 (E_RNA) where: Base-Base interactions energy: -616.570 where: short stacking energy: -237.574 Base-Backbone interact. energy: -0.354 local terms energy: -251.740596 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -57.332 flat angles P-C4'-P energy: -38.991 tors. eta vs tors. theta energy: -62.081 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1038.211100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.211100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.011100 (E_RNA) where: Base-Base interactions energy: -594.860 where: short stacking energy: -234.673 Base-Backbone interact. energy: -0.947 local terms energy: -264.204770 where: bonds (distance) C4'-P energy: -54.535 bonds (distance) P-C4' energy: -47.188 flat angles C4'-P-C4' energy: -57.012 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -69.118 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1000.631401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.631401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.431401 (E_RNA) where: Base-Base interactions energy: -570.879 where: short stacking energy: -241.328 Base-Backbone interact. energy: -0.430 local terms energy: -251.121741 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -52.141 flat angles C4'-P-C4' energy: -50.139 flat angles P-C4'-P energy: -39.033 tors. eta vs tors. theta energy: -64.739 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -964.581521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.581521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.981521 (E_RNA) where: Base-Base interactions energy: -537.926 where: short stacking energy: -208.138 Base-Backbone interact. energy: -1.983 local terms energy: -250.072808 where: bonds (distance) C4'-P energy: -54.028 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -44.517 flat angles P-C4'-P energy: -39.918 tors. eta vs tors. theta energy: -61.883 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -930.240601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.240601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.440601 (E_RNA) where: Base-Base interactions energy: -532.393 where: short stacking energy: -189.861 Base-Backbone interact. energy: 0.527 local terms energy: -225.574765 where: bonds (distance) C4'-P energy: -51.852 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -50.390 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -52.938 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -921.268040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.268040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.068040 (E_RNA) where: Base-Base interactions energy: -517.989 where: short stacking energy: -199.475 Base-Backbone interact. energy: 0.239 local terms energy: -234.318194 where: bonds (distance) C4'-P energy: -47.248 bonds (distance) P-C4' energy: -49.406 flat angles C4'-P-C4' energy: -52.786 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -57.461 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -906.128836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.128836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.928836 (E_RNA) where: Base-Base interactions energy: -507.612 where: short stacking energy: -183.276 Base-Backbone interact. energy: -0.392 local terms energy: -219.925191 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -45.256 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -51.997 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1136.995618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.995618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.995618 (E_RNA) where: Base-Base interactions energy: -667.837 where: short stacking energy: -259.764 Base-Backbone interact. energy: -1.985 local terms energy: -287.173506 where: bonds (distance) C4'-P energy: -52.778 bonds (distance) P-C4' energy: -58.103 flat angles C4'-P-C4' energy: -55.011 flat angles P-C4'-P energy: -40.067 tors. eta vs tors. theta energy: -81.214 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1133.642619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.642619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.642619 (E_RNA) where: Base-Base interactions energy: -664.872 where: short stacking energy: -269.860 Base-Backbone interact. energy: -0.862 local terms energy: -287.908047 where: bonds (distance) C4'-P energy: -52.078 bonds (distance) P-C4' energy: -55.866 flat angles C4'-P-C4' energy: -62.313 flat angles P-C4'-P energy: -43.908 tors. eta vs tors. theta energy: -73.743 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1057.008126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.008126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.008126 (E_RNA) where: Base-Base interactions energy: -588.436 where: short stacking energy: -240.442 Base-Backbone interact. energy: -0.970 local terms energy: -287.601541 where: bonds (distance) C4'-P energy: -63.285 bonds (distance) P-C4' energy: -47.371 flat angles C4'-P-C4' energy: -63.127 flat angles P-C4'-P energy: -40.958 tors. eta vs tors. theta energy: -72.860 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1081.271204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.271204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.271204 (E_RNA) where: Base-Base interactions energy: -627.631 where: short stacking energy: -267.780 Base-Backbone interact. energy: 1.477 local terms energy: -275.117791 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -54.980 flat angles C4'-P-C4' energy: -59.628 flat angles P-C4'-P energy: -39.115 tors. eta vs tors. theta energy: -79.028 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1051.947514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.947514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.947514 (E_RNA) where: Base-Base interactions energy: -597.795 where: short stacking energy: -246.647 Base-Backbone interact. energy: -2.935 local terms energy: -271.218166 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -57.711 flat angles C4'-P-C4' energy: -54.955 flat angles P-C4'-P energy: -39.863 tors. eta vs tors. theta energy: -72.666 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -996.473761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.473761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.273761 (E_RNA) where: Base-Base interactions energy: -558.458 where: short stacking energy: -222.436 Base-Backbone interact. energy: 1.267 local terms energy: -261.082692 where: bonds (distance) C4'-P energy: -54.543 bonds (distance) P-C4' energy: -50.570 flat angles C4'-P-C4' energy: -50.330 flat angles P-C4'-P energy: -41.394 tors. eta vs tors. theta energy: -64.245 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -966.953510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.953510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.753510 (E_RNA) where: Base-Base interactions energy: -553.741 where: short stacking energy: -214.061 Base-Backbone interact. energy: 3.253 local terms energy: -238.265438 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -47.567 flat angles C4'-P-C4' energy: -52.991 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -59.407 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -941.382387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.382387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.982387 (E_RNA) where: Base-Base interactions energy: -525.910 where: short stacking energy: -193.915 Base-Backbone interact. energy: -0.510 local terms energy: -238.562169 where: bonds (distance) C4'-P energy: -46.361 bonds (distance) P-C4' energy: -48.129 flat angles C4'-P-C4' energy: -56.939 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -53.191 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -924.740179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.740179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.540179 (E_RNA) where: Base-Base interactions energy: -535.102 where: short stacking energy: -200.927 Base-Backbone interact. energy: 2.684 local terms energy: -214.121971 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -50.295 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -905.959239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.959239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.359239 (E_RNA) where: Base-Base interactions energy: -510.127 where: short stacking energy: -187.817 Base-Backbone interact. energy: 0.287 local terms energy: -221.519864 where: bonds (distance) C4'-P energy: -52.035 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1135.193971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.193971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.793971 (E_RNA) where: Base-Base interactions energy: -679.288 where: short stacking energy: -276.009 Base-Backbone interact. energy: -4.546 local terms energy: -274.960676 where: bonds (distance) C4'-P energy: -54.407 bonds (distance) P-C4' energy: -50.030 flat angles C4'-P-C4' energy: -55.821 flat angles P-C4'-P energy: -37.737 tors. eta vs tors. theta energy: -76.966 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1118.964675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.964675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.764675 (E_RNA) where: Base-Base interactions energy: -651.261 where: short stacking energy: -251.405 Base-Backbone interact. energy: 0.842 local terms energy: -290.346151 where: bonds (distance) C4'-P energy: -64.015 bonds (distance) P-C4' energy: -55.008 flat angles C4'-P-C4' energy: -61.458 flat angles P-C4'-P energy: -37.943 tors. eta vs tors. theta energy: -71.922 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1046.452566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.452566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.252566 (E_RNA) where: Base-Base interactions energy: -581.933 where: short stacking energy: -232.032 Base-Backbone interact. energy: -0.865 local terms energy: -285.454469 where: bonds (distance) C4'-P energy: -57.139 bonds (distance) P-C4' energy: -56.230 flat angles C4'-P-C4' energy: -61.345 flat angles P-C4'-P energy: -44.148 tors. eta vs tors. theta energy: -66.592 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1063.566200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.566200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.566200 (E_RNA) where: Base-Base interactions energy: -614.460 where: short stacking energy: -240.192 Base-Backbone interact. energy: -0.303 local terms energy: -268.802992 where: bonds (distance) C4'-P energy: -46.772 bonds (distance) P-C4' energy: -49.677 flat angles C4'-P-C4' energy: -59.021 flat angles P-C4'-P energy: -41.792 tors. eta vs tors. theta energy: -71.542 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1048.693409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.693409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.693409 (E_RNA) where: Base-Base interactions energy: -614.704 where: short stacking energy: -248.311 Base-Backbone interact. energy: 0.161 local terms energy: -254.150678 where: bonds (distance) C4'-P energy: -34.367 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -62.520 flat angles P-C4'-P energy: -39.847 tors. eta vs tors. theta energy: -74.864 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -989.138066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.138066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.938066 (E_RNA) where: Base-Base interactions energy: -581.148 where: short stacking energy: -214.103 Base-Backbone interact. energy: 0.245 local terms energy: -230.035586 where: bonds (distance) C4'-P energy: -55.218 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -45.674 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -58.917 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1007.739760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.739760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.739760 (E_RNA) where: Base-Base interactions energy: -592.086 where: short stacking energy: -227.114 Base-Backbone interact. energy: -0.786 local terms energy: -234.867810 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -52.460 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -74.932 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -959.417926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.417926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.817926 (E_RNA) where: Base-Base interactions energy: -537.293 where: short stacking energy: -228.775 Base-Backbone interact. energy: -1.303 local terms energy: -246.221998 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -49.760 flat angles C4'-P-C4' energy: -54.168 flat angles P-C4'-P energy: -37.117 tors. eta vs tors. theta energy: -63.909 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -925.082434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.082434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.082434 (E_RNA) where: Base-Base interactions energy: -532.752 where: short stacking energy: -207.033 Base-Backbone interact. energy: -0.764 local terms energy: -211.565700 where: bonds (distance) C4'-P energy: -48.462 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -54.596 Dist. restrs. and SS energy: -180.000 (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: 373 Temperature: 1.350000 Total energy: -895.527423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.527423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.127423 (E_RNA) where: Base-Base interactions energy: -501.018 where: short stacking energy: -193.859 Base-Backbone interact. energy: -0.985 local terms energy: -217.124328 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -47.762 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -53.053 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1133.118242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.118242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.118242 (E_RNA) where: Base-Base interactions energy: -659.880 where: short stacking energy: -271.114 Base-Backbone interact. energy: 0.708 local terms energy: -293.946141 where: bonds (distance) C4'-P energy: -56.518 bonds (distance) P-C4' energy: -63.790 flat angles C4'-P-C4' energy: -57.187 flat angles P-C4'-P energy: -38.065 tors. eta vs tors. theta energy: -78.386 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1109.017927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.017927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.017927 (E_RNA) where: Base-Base interactions energy: -634.798 where: short stacking energy: -269.395 Base-Backbone interact. energy: -2.300 local terms energy: -291.920634 where: bonds (distance) C4'-P energy: -52.199 bonds (distance) P-C4' energy: -55.753 flat angles C4'-P-C4' energy: -60.443 flat angles P-C4'-P energy: -44.000 tors. eta vs tors. theta energy: -79.526 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1071.989140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.989140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.589140 (E_RNA) where: Base-Base interactions energy: -616.648 where: short stacking energy: -252.176 Base-Backbone interact. energy: -0.906 local terms energy: -278.034749 where: bonds (distance) C4'-P energy: -43.976 bonds (distance) P-C4' energy: -56.229 flat angles C4'-P-C4' energy: -55.854 flat angles P-C4'-P energy: -46.994 tors. eta vs tors. theta energy: -74.982 Dist. restrs. and SS energy: -176.400 (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: 5 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1048.054819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.054819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.854819 (E_RNA) where: Base-Base interactions energy: -605.855 where: short stacking energy: -252.550 Base-Backbone interact. energy: -0.074 local terms energy: -263.925958 where: bonds (distance) C4'-P energy: -54.212 bonds (distance) P-C4' energy: -50.562 flat angles C4'-P-C4' energy: -53.659 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -72.820 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1047.971522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.971522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.571522 (E_RNA) where: Base-Base interactions energy: -622.291 where: short stacking energy: -253.952 Base-Backbone interact. energy: -0.442 local terms energy: -248.838747 where: bonds (distance) C4'-P energy: -51.965 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -53.568 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -68.479 Dist. restrs. and SS energy: -176.400 (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: 374 Temperature: 1.150000 Total energy: -1004.889497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.889497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.889497 (E_RNA) where: Base-Base interactions energy: -575.202 where: short stacking energy: -229.163 Base-Backbone interact. energy: 0.325 local terms energy: -250.013063 where: bonds (distance) C4'-P energy: -48.754 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -59.791 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -63.809 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -978.966542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.966542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.566542 (E_RNA) where: Base-Base interactions energy: -573.263 where: short stacking energy: -213.104 Base-Backbone interact. energy: 6.803 local terms energy: -236.106849 where: bonds (distance) C4'-P energy: -50.056 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -44.644 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -63.134 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -950.825787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.825787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.825787 (E_RNA) where: Base-Base interactions energy: -546.583 where: short stacking energy: -226.537 Base-Backbone interact. energy: 1.913 local terms energy: -235.155250 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -54.938 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -63.430 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -929.222618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.222618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.222618 (E_RNA) where: Base-Base interactions energy: -547.724 where: short stacking energy: -207.417 Base-Backbone interact. energy: 5.888 local terms energy: -207.387066 where: bonds (distance) C4'-P energy: -47.926 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -47.363 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -53.359 Dist. restrs. and SS energy: -180.000 (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: 374 Temperature: 1.350000 Total energy: -885.804951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.804951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.604951 (E_RNA) where: Base-Base interactions energy: -502.288 where: short stacking energy: -189.086 Base-Backbone interact. energy: -0.063 local terms energy: -205.253059 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -50.731 flat angles C4'-P-C4' energy: -38.731 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1119.735249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.735249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.535249 (E_RNA) where: Base-Base interactions energy: -651.349 where: short stacking energy: -269.589 Base-Backbone interact. energy: -0.367 local terms energy: -289.818784 where: bonds (distance) C4'-P energy: -47.437 bonds (distance) P-C4' energy: -59.847 flat angles C4'-P-C4' energy: -57.286 flat angles P-C4'-P energy: -43.033 tors. eta vs tors. theta energy: -82.216 Dist. restrs. and SS energy: -178.200 (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: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1113.045353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.045353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.045353 (E_RNA) where: Base-Base interactions energy: -644.476 where: short stacking energy: -257.896 Base-Backbone interact. energy: -1.394 local terms energy: -287.175349 where: bonds (distance) C4'-P energy: -48.225 bonds (distance) P-C4' energy: -60.543 flat angles C4'-P-C4' energy: -56.771 flat angles P-C4'-P energy: -42.905 tors. eta vs tors. theta energy: -78.732 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1089.260885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.260885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.260885 (E_RNA) where: Base-Base interactions energy: -623.724 where: short stacking energy: -249.909 Base-Backbone interact. energy: 0.242 local terms energy: -285.779173 where: bonds (distance) C4'-P energy: -56.389 bonds (distance) P-C4' energy: -53.214 flat angles C4'-P-C4' energy: -54.964 flat angles P-C4'-P energy: -41.167 tors. eta vs tors. theta energy: -80.045 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1041.660677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.660677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.260677 (E_RNA) where: Base-Base interactions energy: -587.878 where: short stacking energy: -221.087 Base-Backbone interact. energy: -0.931 local terms energy: -276.451295 where: bonds (distance) C4'-P energy: -58.052 bonds (distance) P-C4' energy: -53.761 flat angles C4'-P-C4' energy: -58.206 flat angles P-C4'-P energy: -42.207 tors. eta vs tors. theta energy: -64.225 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1047.832277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.832277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.432277 (E_RNA) where: Base-Base interactions energy: -603.306 where: short stacking energy: -243.493 Base-Backbone interact. energy: -0.721 local terms energy: -267.404749 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -58.651 flat angles C4'-P-C4' energy: -59.845 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -73.455 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1006.629896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.629896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.429896 (E_RNA) where: Base-Base interactions energy: -589.798 where: short stacking energy: -240.367 Base-Backbone interact. energy: 2.335 local terms energy: -240.967322 where: bonds (distance) C4'-P energy: -49.231 bonds (distance) P-C4' energy: -37.098 flat angles C4'-P-C4' energy: -58.241 flat angles P-C4'-P energy: -30.983 tors. eta vs tors. theta energy: -65.415 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -992.099917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.099917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.699917 (E_RNA) where: Base-Base interactions energy: -580.178 where: short stacking energy: -239.255 Base-Backbone interact. energy: -1.223 local terms energy: -234.299628 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -37.966 flat angles C4'-P-C4' energy: -49.674 flat angles P-C4'-P energy: -35.294 tors. eta vs tors. theta energy: -68.096 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -947.679096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.679096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.279096 (E_RNA) where: Base-Base interactions energy: -545.350 where: short stacking energy: -203.905 Base-Backbone interact. energy: 1.100 local terms energy: -236.029395 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -53.487 flat angles P-C4'-P energy: -35.722 tors. eta vs tors. theta energy: -60.120 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -911.101180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.101180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.901180 (E_RNA) where: Base-Base interactions energy: -533.041 where: short stacking energy: -187.942 Base-Backbone interact. energy: -1.233 local terms energy: -198.627146 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -48.049 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -891.426985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.426985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.226985 (E_RNA) where: Base-Base interactions energy: -503.337 where: short stacking energy: -203.180 Base-Backbone interact. energy: -0.794 local terms energy: -209.096176 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -51.832 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1132.533818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.533818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.533818 (E_RNA) where: Base-Base interactions energy: -650.938 where: short stacking energy: -271.683 Base-Backbone interact. energy: 0.578 local terms energy: -302.173812 where: bonds (distance) C4'-P energy: -55.901 bonds (distance) P-C4' energy: -57.970 flat angles C4'-P-C4' energy: -64.884 flat angles P-C4'-P energy: -44.734 tors. eta vs tors. theta energy: -78.685 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1119.182088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.182088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.182088 (E_RNA) where: Base-Base interactions energy: -647.024 where: short stacking energy: -267.251 Base-Backbone interact. energy: 1.125 local terms energy: -293.283176 where: bonds (distance) C4'-P energy: -54.799 bonds (distance) P-C4' energy: -54.496 flat angles C4'-P-C4' energy: -66.894 flat angles P-C4'-P energy: -38.570 tors. eta vs tors. theta energy: -78.523 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1076.713123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.713123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.713123 (E_RNA) where: Base-Base interactions energy: -614.957 where: short stacking energy: -240.693 Base-Backbone interact. energy: -0.618 local terms energy: -281.138616 where: bonds (distance) C4'-P energy: -54.067 bonds (distance) P-C4' energy: -53.137 flat angles C4'-P-C4' energy: -55.692 flat angles P-C4'-P energy: -41.942 tors. eta vs tors. theta energy: -76.300 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1040.689028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.689028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.489028 (E_RNA) where: Base-Base interactions energy: -596.915 where: short stacking energy: -240.493 Base-Backbone interact. energy: -1.094 local terms energy: -264.480618 where: bonds (distance) C4'-P energy: -59.520 bonds (distance) P-C4' energy: -51.776 flat angles C4'-P-C4' energy: -59.543 flat angles P-C4'-P energy: -34.045 tors. eta vs tors. theta energy: -59.596 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1030.253802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.253802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.853802 (E_RNA) where: Base-Base interactions energy: -583.628 where: short stacking energy: -235.581 Base-Backbone interact. energy: -1.121 local terms energy: -269.104870 where: bonds (distance) C4'-P energy: -56.031 bonds (distance) P-C4' energy: -53.807 flat angles C4'-P-C4' energy: -55.184 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -71.817 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1004.078593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.078593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.678593 (E_RNA) where: Base-Base interactions energy: -564.076 where: short stacking energy: -221.129 Base-Backbone interact. energy: -0.723 local terms energy: -262.879140 where: bonds (distance) C4'-P energy: -54.027 bonds (distance) P-C4' energy: -55.042 flat angles C4'-P-C4' energy: -53.630 flat angles P-C4'-P energy: -39.162 tors. eta vs tors. theta energy: -61.019 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -988.528082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.528082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.328082 (E_RNA) where: Base-Base interactions energy: -572.433 where: short stacking energy: -218.981 Base-Backbone interact. energy: -0.500 local terms energy: -237.395211 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -48.023 flat angles C4'-P-C4' energy: -51.459 flat angles P-C4'-P energy: -37.057 tors. eta vs tors. theta energy: -64.401 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -940.676337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.676337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.076337 (E_RNA) where: Base-Base interactions energy: -537.856 where: short stacking energy: -216.461 Base-Backbone interact. energy: -0.928 local terms energy: -227.292947 where: bonds (distance) C4'-P energy: -37.501 bonds (distance) P-C4' energy: -44.333 flat angles C4'-P-C4' energy: -54.653 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -61.687 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -917.033928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.033928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.833928 (E_RNA) where: Base-Base interactions energy: -547.423 where: short stacking energy: -212.383 Base-Backbone interact. energy: -0.558 local terms energy: -199.852738 where: bonds (distance) C4'-P energy: -39.118 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -56.000 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -878.412834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.412834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.412834 (E_RNA) where: Base-Base interactions energy: -528.558 where: short stacking energy: -212.211 Base-Backbone interact. energy: 8.622 local terms energy: -187.477192 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -53.716 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1151.674161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.674161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.474161 (E_RNA) where: Base-Base interactions energy: -673.632 where: short stacking energy: -267.538 Base-Backbone interact. energy: -0.972 local terms energy: -298.869719 where: bonds (distance) C4'-P energy: -53.069 bonds (distance) P-C4' energy: -57.330 flat angles C4'-P-C4' energy: -64.107 flat angles P-C4'-P energy: -44.083 tors. eta vs tors. theta energy: -80.281 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1092.214524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.214524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.214524 (E_RNA) where: Base-Base interactions energy: -627.067 where: short stacking energy: -255.976 Base-Backbone interact. energy: -0.449 local terms energy: -284.697984 where: bonds (distance) C4'-P energy: -56.460 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -64.344 flat angles P-C4'-P energy: -36.044 tors. eta vs tors. theta energy: -79.165 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1104.344353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.344353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.144353 (E_RNA) where: Base-Base interactions energy: -643.685 where: short stacking energy: -258.917 Base-Backbone interact. energy: -1.403 local terms energy: -281.055494 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -52.272 flat angles C4'-P-C4' energy: -61.800 flat angles P-C4'-P energy: -39.451 tors. eta vs tors. theta energy: -79.553 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1040.819408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.819408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.819408 (E_RNA) where: Base-Base interactions energy: -591.945 where: short stacking energy: -215.533 Base-Backbone interact. energy: -0.423 local terms energy: -268.450965 where: bonds (distance) C4'-P energy: -57.089 bonds (distance) P-C4' energy: -56.386 flat angles C4'-P-C4' energy: -51.434 flat angles P-C4'-P energy: -39.610 tors. eta vs tors. theta energy: -63.931 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1022.630730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.630730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.230730 (E_RNA) where: Base-Base interactions energy: -584.312 where: short stacking energy: -242.405 Base-Backbone interact. energy: 6.079 local terms energy: -267.998294 where: bonds (distance) C4'-P energy: -53.839 bonds (distance) P-C4' energy: -57.664 flat angles C4'-P-C4' energy: -49.911 flat angles P-C4'-P energy: -42.910 tors. eta vs tors. theta energy: -63.674 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -998.349898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.349898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.949898 (E_RNA) where: Base-Base interactions energy: -589.701 where: short stacking energy: -233.183 Base-Backbone interact. energy: -0.540 local terms energy: -231.708709 where: bonds (distance) C4'-P energy: -47.598 bonds (distance) P-C4' energy: -57.435 flat angles C4'-P-C4' energy: -46.077 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -57.782 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -998.229867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.229867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.429867 (E_RNA) where: Base-Base interactions energy: -574.475 where: short stacking energy: -222.515 Base-Backbone interact. energy: -1.027 local terms energy: -249.927783 where: bonds (distance) C4'-P energy: -50.754 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -55.106 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -65.022 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -935.756867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.756867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.356867 (E_RNA) where: Base-Base interactions energy: -534.032 where: short stacking energy: -203.766 Base-Backbone interact. energy: -1.441 local terms energy: -223.883911 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -52.991 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -61.024 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -929.459610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.459610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.859610 (E_RNA) where: Base-Base interactions energy: -533.524 where: short stacking energy: -188.534 Base-Backbone interact. energy: 0.245 local terms energy: -221.580311 where: bonds (distance) C4'-P energy: -51.857 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -872.105899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.105899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.705899 (E_RNA) where: Base-Base interactions energy: -502.793 where: short stacking energy: -192.754 Base-Backbone interact. energy: -0.514 local terms energy: -192.399146 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -46.023 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1153.966475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.966475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.966475 (E_RNA) where: Base-Base interactions energy: -679.645 where: short stacking energy: -267.375 Base-Backbone interact. energy: -1.138 local terms energy: -293.183311 where: bonds (distance) C4'-P energy: -49.102 bonds (distance) P-C4' energy: -61.098 flat angles C4'-P-C4' energy: -63.100 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -83.262 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1089.770353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.770353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.570353 (E_RNA) where: Base-Base interactions energy: -631.573 where: short stacking energy: -254.140 Base-Backbone interact. energy: -1.230 local terms energy: -278.767534 where: bonds (distance) C4'-P energy: -58.945 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -60.852 flat angles P-C4'-P energy: -41.387 tors. eta vs tors. theta energy: -76.047 Dist. restrs. and SS energy: -178.200 (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: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1092.957195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.957195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.757195 (E_RNA) where: Base-Base interactions energy: -643.201 where: short stacking energy: -269.858 Base-Backbone interact. energy: -1.351 local terms energy: -270.204849 where: bonds (distance) C4'-P energy: -55.218 bonds (distance) P-C4' energy: -51.343 flat angles C4'-P-C4' energy: -51.571 flat angles P-C4'-P energy: -34.638 tors. eta vs tors. theta energy: -77.434 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1039.261547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.261547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.861547 (E_RNA) where: Base-Base interactions energy: -586.227 where: short stacking energy: -236.321 Base-Backbone interact. energy: -0.378 local terms energy: -276.256905 where: bonds (distance) C4'-P energy: -55.059 bonds (distance) P-C4' energy: -51.511 flat angles C4'-P-C4' energy: -61.627 flat angles P-C4'-P energy: -40.343 tors. eta vs tors. theta energy: -67.718 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1026.937094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.937094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.737094 (E_RNA) where: Base-Base interactions energy: -586.731 where: short stacking energy: -231.432 Base-Backbone interact. energy: -1.025 local terms energy: -260.981754 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -59.625 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -73.752 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1006.277510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.277510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.877510 (E_RNA) where: Base-Base interactions energy: -580.947 where: short stacking energy: -240.624 Base-Backbone interact. energy: -1.064 local terms energy: -247.866010 where: bonds (distance) C4'-P energy: -43.215 bonds (distance) P-C4' energy: -51.439 flat angles C4'-P-C4' energy: -53.168 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -65.658 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -977.981034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.981034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.181034 (E_RNA) where: Base-Base interactions energy: -564.440 where: short stacking energy: -224.822 Base-Backbone interact. energy: -0.815 local terms energy: -239.926336 where: bonds (distance) C4'-P energy: -45.017 bonds (distance) P-C4' energy: -53.414 flat angles C4'-P-C4' energy: -52.382 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -60.498 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -959.066936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.066936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.666936 (E_RNA) where: Base-Base interactions energy: -549.030 where: short stacking energy: -221.025 Base-Backbone interact. energy: -0.699 local terms energy: -232.937314 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -51.870 flat angles C4'-P-C4' energy: -52.209 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -64.617 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -936.021026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.021026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.421026 (E_RNA) where: Base-Base interactions energy: -540.614 where: short stacking energy: -214.095 Base-Backbone interact. energy: -0.501 local terms energy: -220.306351 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -56.633 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -870.017568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.017568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.817568 (E_RNA) where: Base-Base interactions energy: -491.991 where: short stacking energy: -181.489 Base-Backbone interact. energy: -0.216 local terms energy: -199.610389 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -49.384 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1138.969541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.969541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.769541 (E_RNA) where: Base-Base interactions energy: -685.385 where: short stacking energy: -271.268 Base-Backbone interact. energy: -1.796 local terms energy: -273.589180 where: bonds (distance) C4'-P energy: -49.264 bonds (distance) P-C4' energy: -51.255 flat angles C4'-P-C4' energy: -57.770 flat angles P-C4'-P energy: -38.071 tors. eta vs tors. theta energy: -77.229 Dist. restrs. and SS energy: -178.200 (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: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1088.419969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.419969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.219969 (E_RNA) where: Base-Base interactions energy: -625.418 where: short stacking energy: -261.945 Base-Backbone interact. energy: -0.779 local terms energy: -284.022302 where: bonds (distance) C4'-P energy: -61.457 bonds (distance) P-C4' energy: -50.332 flat angles C4'-P-C4' energy: -63.705 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -76.401 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1085.152322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.152322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.952322 (E_RNA) where: Base-Base interactions energy: -627.013 where: short stacking energy: -268.943 Base-Backbone interact. energy: -0.066 local terms energy: -279.873337 where: bonds (distance) C4'-P energy: -53.460 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -62.300 flat angles P-C4'-P energy: -38.141 tors. eta vs tors. theta energy: -80.692 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1053.221820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.221820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.421820 (E_RNA) where: Base-Base interactions energy: -599.287 where: short stacking energy: -235.337 Base-Backbone interact. energy: -1.406 local terms energy: -279.729064 where: bonds (distance) C4'-P energy: -55.685 bonds (distance) P-C4' energy: -55.178 flat angles C4'-P-C4' energy: -61.590 flat angles P-C4'-P energy: -35.924 tors. eta vs tors. theta energy: -71.352 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1015.659555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.659555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.859555 (E_RNA) where: Base-Base interactions energy: -589.564 where: short stacking energy: -227.907 Base-Backbone interact. energy: -1.203 local terms energy: -252.093240 where: bonds (distance) C4'-P energy: -54.487 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -56.189 flat angles P-C4'-P energy: -35.083 tors. eta vs tors. theta energy: -57.745 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -994.052426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.052426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.852426 (E_RNA) where: Base-Base interactions energy: -556.354 where: short stacking energy: -225.381 Base-Backbone interact. energy: -1.066 local terms energy: -258.432265 where: bonds (distance) C4'-P energy: -49.917 bonds (distance) P-C4' energy: -53.032 flat angles C4'-P-C4' energy: -49.946 flat angles P-C4'-P energy: -36.587 tors. eta vs tors. theta energy: -68.950 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -975.668420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.668420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.468420 (E_RNA) where: Base-Base interactions energy: -542.264 where: short stacking energy: -205.793 Base-Backbone interact. energy: -0.836 local terms energy: -254.368090 where: bonds (distance) C4'-P energy: -49.428 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -59.160 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -64.225 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -955.092938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.092938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.092938 (E_RNA) where: Base-Base interactions energy: -538.171 where: short stacking energy: -209.964 Base-Backbone interact. energy: 1.612 local terms energy: -238.534595 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -49.442 flat angles C4'-P-C4' energy: -53.849 flat angles P-C4'-P energy: -33.731 tors. eta vs tors. theta energy: -58.265 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -930.340624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.340624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.340624 (E_RNA) where: Base-Base interactions energy: -548.722 where: short stacking energy: -217.584 Base-Backbone interact. energy: -1.675 local terms energy: -199.943570 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -56.808 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -891.136109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.136109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.136109 (E_RNA) where: Base-Base interactions energy: -502.842 where: short stacking energy: -186.724 Base-Backbone interact. energy: -2.196 local terms energy: -215.097780 where: bonds (distance) C4'-P energy: -44.707 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -55.691 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1138.822182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.822182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.222182 (E_RNA) where: Base-Base interactions energy: -680.452 where: short stacking energy: -282.092 Base-Backbone interact. energy: -0.575 local terms energy: -283.194922 where: bonds (distance) C4'-P energy: -59.978 bonds (distance) P-C4' energy: -54.625 flat angles C4'-P-C4' energy: -63.746 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -76.186 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1087.656439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.656439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.656439 (E_RNA) where: Base-Base interactions energy: -644.690 where: short stacking energy: -261.378 Base-Backbone interact. energy: -0.391 local terms energy: -262.575059 where: bonds (distance) C4'-P energy: -54.448 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -52.610 flat angles P-C4'-P energy: -39.725 tors. eta vs tors. theta energy: -73.105 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1081.545011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.545011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.745011 (E_RNA) where: Base-Base interactions energy: -641.041 where: short stacking energy: -271.188 Base-Backbone interact. energy: 3.462 local terms energy: -271.166341 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -50.732 flat angles C4'-P-C4' energy: -55.965 flat angles P-C4'-P energy: -42.608 tors. eta vs tors. theta energy: -79.521 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1046.759435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.759435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.559435 (E_RNA) where: Base-Base interactions energy: -614.508 where: short stacking energy: -255.680 Base-Backbone interact. energy: 0.248 local terms energy: -254.299739 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -60.031 flat angles P-C4'-P energy: -42.456 tors. eta vs tors. theta energy: -66.515 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1004.534799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.534799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.334799 (E_RNA) where: Base-Base interactions energy: -588.100 where: short stacking energy: -232.211 Base-Backbone interact. energy: -0.363 local terms energy: -237.872531 where: bonds (distance) C4'-P energy: -48.838 bonds (distance) P-C4' energy: -39.330 flat angles C4'-P-C4' energy: -56.763 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -63.715 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -986.382782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.382782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.982782 (E_RNA) where: Base-Base interactions energy: -573.748 where: short stacking energy: -233.923 Base-Backbone interact. energy: 4.172 local terms energy: -240.406037 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -51.246 flat angles C4'-P-C4' energy: -56.070 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -67.633 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -984.234625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.234625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.634625 (E_RNA) where: Base-Base interactions energy: -564.039 where: short stacking energy: -236.729 Base-Backbone interact. energy: -1.213 local terms energy: -244.382647 where: bonds (distance) C4'-P energy: -48.436 bonds (distance) P-C4' energy: -51.516 flat angles C4'-P-C4' energy: -49.301 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -64.914 Dist. restrs. and SS energy: -174.600 (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: 380 Temperature: 1.250000 Total energy: -956.597459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.597459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.397459 (E_RNA) where: Base-Base interactions energy: -556.589 where: short stacking energy: -221.354 Base-Backbone interact. energy: 4.845 local terms energy: -226.652825 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -45.305 flat angles C4'-P-C4' energy: -52.584 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -63.475 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -947.416355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.416355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.416355 (E_RNA) where: Base-Base interactions energy: -550.558 where: short stacking energy: -203.518 Base-Backbone interact. energy: -0.588 local terms energy: -216.270683 where: bonds (distance) C4'-P energy: -41.111 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -44.074 flat angles P-C4'-P energy: -31.117 tors. eta vs tors. theta energy: -52.996 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -881.718884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.718884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.118884 (E_RNA) where: Base-Base interactions energy: -518.219 where: short stacking energy: -196.820 Base-Backbone interact. energy: 2.766 local terms energy: -191.666188 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -48.405 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -55.887 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1162.897537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.897537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.897537 (E_RNA) where: Base-Base interactions energy: -694.000 where: short stacking energy: -264.172 Base-Backbone interact. energy: 0.835 local terms energy: -289.733193 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -54.677 flat angles C4'-P-C4' energy: -68.130 flat angles P-C4'-P energy: -46.500 tors. eta vs tors. theta energy: -77.327 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1103.081397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.081397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.881397 (E_RNA) where: Base-Base interactions energy: -636.831 where: short stacking energy: -268.189 Base-Backbone interact. energy: -0.139 local terms energy: -287.911456 where: bonds (distance) C4'-P energy: -49.086 bonds (distance) P-C4' energy: -50.011 flat angles C4'-P-C4' energy: -61.483 flat angles P-C4'-P energy: -47.707 tors. eta vs tors. theta energy: -79.625 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1074.953667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.953667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.553667 (E_RNA) where: Base-Base interactions energy: -623.149 where: short stacking energy: -238.522 Base-Backbone interact. energy: 1.636 local terms energy: -277.040865 where: bonds (distance) C4'-P energy: -54.028 bonds (distance) P-C4' energy: -47.983 flat angles C4'-P-C4' energy: -62.841 flat angles P-C4'-P energy: -39.553 tors. eta vs tors. theta energy: -72.636 Dist. restrs. and SS energy: -176.400 (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: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1039.507221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.507221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.507221 (E_RNA) where: Base-Base interactions energy: -595.737 where: short stacking energy: -247.983 Base-Backbone interact. energy: 1.159 local terms energy: -264.928931 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -53.416 flat angles C4'-P-C4' energy: -56.970 flat angles P-C4'-P energy: -32.915 tors. eta vs tors. theta energy: -76.841 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1021.538722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.538722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.338722 (E_RNA) where: Base-Base interactions energy: -592.274 where: short stacking energy: -250.008 Base-Backbone interact. energy: -1.483 local terms energy: -249.582230 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -55.090 flat angles C4'-P-C4' energy: -50.100 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -67.903 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -989.099213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.099213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.899213 (E_RNA) where: Base-Base interactions energy: -566.641 where: short stacking energy: -236.876 Base-Backbone interact. energy: 0.081 local terms energy: -244.339652 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -60.628 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -60.626 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -968.633388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.633388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.233388 (E_RNA) where: Base-Base interactions energy: -535.074 where: short stacking energy: -208.517 Base-Backbone interact. energy: -2.479 local terms energy: -254.680189 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -51.925 flat angles C4'-P-C4' energy: -53.318 flat angles P-C4'-P energy: -40.545 tors. eta vs tors. theta energy: -62.117 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -945.972477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.972477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.572477 (E_RNA) where: Base-Base interactions energy: -551.153 where: short stacking energy: -219.274 Base-Backbone interact. energy: -1.312 local terms energy: -217.107603 where: bonds (distance) C4'-P energy: -40.723 bonds (distance) P-C4' energy: -42.137 flat angles C4'-P-C4' energy: -51.023 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -59.214 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -921.167907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.167907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.767907 (E_RNA) where: Base-Base interactions energy: -516.836 where: short stacking energy: -198.161 Base-Backbone interact. energy: 0.312 local terms energy: -228.243880 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -49.088 flat angles P-C4'-P energy: -38.613 tors. eta vs tors. theta energy: -62.688 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -865.065993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.065993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.665993 (E_RNA) where: Base-Base interactions energy: -485.451 where: short stacking energy: -183.463 Base-Backbone interact. energy: -1.894 local terms energy: -201.320847 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -47.217 flat angles C4'-P-C4' energy: -48.207 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1138.478482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.478482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.478482 (E_RNA) where: Base-Base interactions energy: -659.943 where: short stacking energy: -254.712 Base-Backbone interact. energy: -0.832 local terms energy: -297.702849 where: bonds (distance) C4'-P energy: -58.967 bonds (distance) P-C4' energy: -59.888 flat angles C4'-P-C4' energy: -59.907 flat angles P-C4'-P energy: -41.608 tors. eta vs tors. theta energy: -77.334 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1118.061006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.061006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.061006 (E_RNA) where: Base-Base interactions energy: -653.481 where: short stacking energy: -281.090 Base-Backbone interact. energy: -0.566 local terms energy: -284.013745 where: bonds (distance) C4'-P energy: -51.861 bonds (distance) P-C4' energy: -56.097 flat angles C4'-P-C4' energy: -61.507 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -80.116 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1080.238477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.238477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.238477 (E_RNA) where: Base-Base interactions energy: -635.411 where: short stacking energy: -237.256 Base-Backbone interact. energy: -1.032 local terms energy: -263.795723 where: bonds (distance) C4'-P energy: -57.310 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -55.119 flat angles P-C4'-P energy: -44.531 tors. eta vs tors. theta energy: -65.906 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1056.952053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.952053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.352053 (E_RNA) where: Base-Base interactions energy: -607.486 where: short stacking energy: -251.489 Base-Backbone interact. energy: -1.019 local terms energy: -273.847228 where: bonds (distance) C4'-P energy: -51.751 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -61.998 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -78.128 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1011.466342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.466342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.466342 (E_RNA) where: Base-Base interactions energy: -557.041 where: short stacking energy: -216.289 Base-Backbone interact. energy: -2.571 local terms energy: -271.853723 where: bonds (distance) C4'-P energy: -55.093 bonds (distance) P-C4' energy: -59.423 flat angles C4'-P-C4' energy: -58.681 flat angles P-C4'-P energy: -40.956 tors. eta vs tors. theta energy: -57.701 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1000.669641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.669641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.269641 (E_RNA) where: Base-Base interactions energy: -571.161 where: short stacking energy: -222.057 Base-Backbone interact. energy: -0.200 local terms energy: -252.909091 where: bonds (distance) C4'-P energy: -50.961 bonds (distance) P-C4' energy: -59.950 flat angles C4'-P-C4' energy: -51.825 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -60.257 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -965.860843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.860843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.660843 (E_RNA) where: Base-Base interactions energy: -559.323 where: short stacking energy: -224.684 Base-Backbone interact. energy: -0.643 local terms energy: -227.695065 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -42.719 flat angles C4'-P-C4' energy: -48.462 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -63.236 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -920.124717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.124717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.924717 (E_RNA) where: Base-Base interactions energy: -532.592 where: short stacking energy: -209.155 Base-Backbone interact. energy: -1.147 local terms energy: -208.185401 where: bonds (distance) C4'-P energy: -47.312 bonds (distance) P-C4' energy: -34.617 flat angles C4'-P-C4' energy: -40.071 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -53.224 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -916.782956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.782956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.382956 (E_RNA) where: Base-Base interactions energy: -513.050 where: short stacking energy: -201.079 Base-Backbone interact. energy: -0.807 local terms energy: -226.525787 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -55.332 flat angles P-C4'-P energy: -37.358 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -861.635182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.635182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.435182 (E_RNA) where: Base-Base interactions energy: -493.767 where: short stacking energy: -166.500 Base-Backbone interact. energy: -0.373 local terms energy: -189.294688 where: bonds (distance) C4'-P energy: -36.140 bonds (distance) P-C4' energy: -49.633 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1153.953835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.953835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.553835 (E_RNA) where: Base-Base interactions energy: -676.678 where: short stacking energy: -287.573 Base-Backbone interact. energy: -1.386 local terms energy: -299.489863 where: bonds (distance) C4'-P energy: -53.131 bonds (distance) P-C4' energy: -58.985 flat angles C4'-P-C4' energy: -68.714 flat angles P-C4'-P energy: -39.099 tors. eta vs tors. theta energy: -79.561 Dist. restrs. and SS energy: -176.400 (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: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1113.394910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.394910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.194910 (E_RNA) where: Base-Base interactions energy: -649.901 where: short stacking energy: -274.879 Base-Backbone interact. energy: -0.528 local terms energy: -284.766209 where: bonds (distance) C4'-P energy: -46.719 bonds (distance) P-C4' energy: -56.896 flat angles C4'-P-C4' energy: -62.719 flat angles P-C4'-P energy: -36.672 tors. eta vs tors. theta energy: -81.761 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1085.975704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.975704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.775704 (E_RNA) where: Base-Base interactions energy: -638.291 where: short stacking energy: -261.097 Base-Backbone interact. energy: 0.452 local terms energy: -269.936072 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -55.143 flat angles C4'-P-C4' energy: -51.865 flat angles P-C4'-P energy: -41.046 tors. eta vs tors. theta energy: -77.624 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1069.592665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.592665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.392665 (E_RNA) where: Base-Base interactions energy: -616.222 where: short stacking energy: -258.257 Base-Backbone interact. energy: -0.598 local terms energy: -274.572612 where: bonds (distance) C4'-P energy: -54.103 bonds (distance) P-C4' energy: -53.685 flat angles C4'-P-C4' energy: -61.388 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -77.173 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -997.587698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.587698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.587698 (E_RNA) where: Base-Base interactions energy: -566.081 where: short stacking energy: -224.052 Base-Backbone interact. energy: 0.280 local terms energy: -251.786012 where: bonds (distance) C4'-P energy: -50.804 bonds (distance) P-C4' energy: -56.866 flat angles C4'-P-C4' energy: -49.254 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -60.302 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -993.125016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.125016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.925016 (E_RNA) where: Base-Base interactions energy: -568.785 where: short stacking energy: -240.424 Base-Backbone interact. energy: -0.598 local terms energy: -245.541347 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -51.024 flat angles C4'-P-C4' energy: -56.354 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -64.779 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -983.676050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.676050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.476050 (E_RNA) where: Base-Base interactions energy: -550.979 where: short stacking energy: -223.594 Base-Backbone interact. energy: -0.934 local terms energy: -253.562612 where: bonds (distance) C4'-P energy: -50.752 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -54.825 flat angles P-C4'-P energy: -43.199 tors. eta vs tors. theta energy: -63.797 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -947.106432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.106432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.306432 (E_RNA) where: Base-Base interactions energy: -556.996 where: short stacking energy: -203.171 Base-Backbone interact. energy: 0.539 local terms energy: -217.850158 where: bonds (distance) C4'-P energy: -47.076 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -55.033 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -932.466323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.466323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.066323 (E_RNA) where: Base-Base interactions energy: -514.805 where: short stacking energy: -197.217 Base-Backbone interact. energy: 1.660 local terms energy: -242.920935 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -51.969 flat angles P-C4'-P energy: -43.397 tors. eta vs tors. theta energy: -63.188 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -887.492088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.492088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.692088 (E_RNA) where: Base-Base interactions energy: -516.416 where: short stacking energy: -195.090 Base-Backbone interact. energy: 1.450 local terms energy: -199.726136 where: bonds (distance) C4'-P energy: -44.555 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -58.803 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1141.833387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.833387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.833387 (E_RNA) where: Base-Base interactions energy: -665.780 where: short stacking energy: -257.897 Base-Backbone interact. energy: -1.654 local terms energy: -294.398909 where: bonds (distance) C4'-P energy: -58.492 bonds (distance) P-C4' energy: -57.874 flat angles C4'-P-C4' energy: -59.067 flat angles P-C4'-P energy: -39.660 tors. eta vs tors. theta energy: -79.307 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1112.581146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.581146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.581146 (E_RNA) where: Base-Base interactions energy: -657.089 where: short stacking energy: -283.625 Base-Backbone interact. energy: -0.557 local terms energy: -274.935530 where: bonds (distance) C4'-P energy: -50.013 bonds (distance) P-C4' energy: -49.336 flat angles C4'-P-C4' energy: -53.397 flat angles P-C4'-P energy: -43.041 tors. eta vs tors. theta energy: -79.149 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1091.762184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.762184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.362184 (E_RNA) where: Base-Base interactions energy: -630.227 where: short stacking energy: -257.936 Base-Backbone interact. energy: 0.521 local terms energy: -285.656126 where: bonds (distance) C4'-P energy: -54.322 bonds (distance) P-C4' energy: -55.167 flat angles C4'-P-C4' energy: -61.738 flat angles P-C4'-P energy: -39.167 tors. eta vs tors. theta energy: -75.263 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1066.633239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.633239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.433239 (E_RNA) where: Base-Base interactions energy: -604.374 where: short stacking energy: -246.999 Base-Backbone interact. energy: -1.601 local terms energy: -282.458451 where: bonds (distance) C4'-P energy: -53.001 bonds (distance) P-C4' energy: -53.139 flat angles C4'-P-C4' energy: -60.076 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -82.875 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1022.362588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.362588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.362588 (E_RNA) where: Base-Base interactions energy: -581.012 where: short stacking energy: -231.746 Base-Backbone interact. energy: -1.808 local terms energy: -268.542874 where: bonds (distance) C4'-P energy: -49.461 bonds (distance) P-C4' energy: -56.974 flat angles C4'-P-C4' energy: -54.201 flat angles P-C4'-P energy: -44.915 tors. eta vs tors. theta energy: -62.993 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1008.730465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.730465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.730465 (E_RNA) where: Base-Base interactions energy: -574.588 where: short stacking energy: -225.556 Base-Backbone interact. energy: 1.306 local terms energy: -255.447676 where: bonds (distance) C4'-P energy: -55.841 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -58.599 flat angles P-C4'-P energy: -39.236 tors. eta vs tors. theta energy: -56.671 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1005.030211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.030211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.830211 (E_RNA) where: Base-Base interactions energy: -566.259 where: short stacking energy: -223.878 Base-Backbone interact. energy: -0.494 local terms energy: -260.076595 where: bonds (distance) C4'-P energy: -46.774 bonds (distance) P-C4' energy: -53.344 flat angles C4'-P-C4' energy: -52.261 flat angles P-C4'-P energy: -43.672 tors. eta vs tors. theta energy: -64.026 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -940.139011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.139011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.739011 (E_RNA) where: Base-Base interactions energy: -555.759 where: short stacking energy: -208.034 Base-Backbone interact. energy: -1.252 local terms energy: -206.727759 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -911.369711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.369711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.169711 (E_RNA) where: Base-Base interactions energy: -525.943 where: short stacking energy: -202.013 Base-Backbone interact. energy: -1.111 local terms energy: -206.114973 where: bonds (distance) C4'-P energy: -41.119 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -899.555278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.555278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.555278 (E_RNA) where: Base-Base interactions energy: -514.864 where: short stacking energy: -199.619 Base-Backbone interact. energy: 2.157 local terms energy: -206.848220 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -53.840 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1161.118480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.118480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.118480 (E_RNA) where: Base-Base interactions energy: -689.239 where: short stacking energy: -282.433 Base-Backbone interact. energy: -0.134 local terms energy: -291.745755 where: bonds (distance) C4'-P energy: -59.951 bonds (distance) P-C4' energy: -50.810 flat angles C4'-P-C4' energy: -57.773 flat angles P-C4'-P energy: -38.514 tors. eta vs tors. theta energy: -84.697 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1099.842015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.842015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.642015 (E_RNA) where: Base-Base interactions energy: -646.605 where: short stacking energy: -270.681 Base-Backbone interact. energy: -1.644 local terms energy: -273.393067 where: bonds (distance) C4'-P energy: -51.273 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -64.452 flat angles P-C4'-P energy: -41.043 tors. eta vs tors. theta energy: -76.090 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1096.566049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.566049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.366049 (E_RNA) where: Base-Base interactions energy: -644.201 where: short stacking energy: -266.784 Base-Backbone interact. energy: -0.257 local terms energy: -273.907599 where: bonds (distance) C4'-P energy: -51.589 bonds (distance) P-C4' energy: -51.777 flat angles C4'-P-C4' energy: -58.821 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -78.118 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1073.768964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.768964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.568964 (E_RNA) where: Base-Base interactions energy: -614.653 where: short stacking energy: -256.044 Base-Backbone interact. energy: 0.229 local terms energy: -281.145230 where: bonds (distance) C4'-P energy: -52.825 bonds (distance) P-C4' energy: -55.247 flat angles C4'-P-C4' energy: -58.123 flat angles P-C4'-P energy: -38.352 tors. eta vs tors. theta energy: -76.598 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1015.035106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.035106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.635106 (E_RNA) where: Base-Base interactions energy: -595.012 where: short stacking energy: -230.209 Base-Backbone interact. energy: -0.573 local terms energy: -243.050176 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -50.564 flat angles C4'-P-C4' energy: -59.058 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -58.447 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -993.571832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.571832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.171832 (E_RNA) where: Base-Base interactions energy: -565.406 where: short stacking energy: -222.885 Base-Backbone interact. energy: -0.212 local terms energy: -251.554564 where: bonds (distance) C4'-P energy: -52.149 bonds (distance) P-C4' energy: -52.021 flat angles C4'-P-C4' energy: -52.233 flat angles P-C4'-P energy: -35.836 tors. eta vs tors. theta energy: -59.316 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -964.485917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.485917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.885917 (E_RNA) where: Base-Base interactions energy: -546.790 where: short stacking energy: -210.826 Base-Backbone interact. energy: 0.920 local terms energy: -244.015884 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -52.728 flat angles C4'-P-C4' energy: -53.922 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -57.305 Dist. restrs. and SS energy: -174.600 (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: 385 Temperature: 1.250000 Total energy: -944.883007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.883007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.683007 (E_RNA) where: Base-Base interactions energy: -525.840 where: short stacking energy: -206.163 Base-Backbone interact. energy: 1.056 local terms energy: -241.898911 where: bonds (distance) C4'-P energy: -52.717 bonds (distance) P-C4' energy: -45.159 flat angles C4'-P-C4' energy: -62.310 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -58.614 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -910.446543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.446543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.246543 (E_RNA) where: Base-Base interactions energy: -519.908 where: short stacking energy: -190.576 Base-Backbone interact. energy: 0.890 local terms energy: -213.228303 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -38.233 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -834.462562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.462562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.462562 (E_RNA) where: Base-Base interactions energy: -478.293 where: short stacking energy: -162.325 Base-Backbone interact. energy: 7.276 local terms energy: -192.445766 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -43.142 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1155.933749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.933749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.333749 (E_RNA) where: Base-Base interactions energy: -697.670 where: short stacking energy: -280.915 Base-Backbone interact. energy: -0.804 local terms energy: -282.859530 where: bonds (distance) C4'-P energy: -60.434 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -57.408 flat angles P-C4'-P energy: -36.793 tors. eta vs tors. theta energy: -80.276 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1101.200555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.200555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.800555 (E_RNA) where: Base-Base interactions energy: -650.394 where: short stacking energy: -268.288 Base-Backbone interact. energy: -0.448 local terms energy: -273.959064 where: bonds (distance) C4'-P energy: -46.087 bonds (distance) P-C4' energy: -53.289 flat angles C4'-P-C4' energy: -59.724 flat angles P-C4'-P energy: -41.959 tors. eta vs tors. theta energy: -72.899 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1082.164950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.164950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.164950 (E_RNA) where: Base-Base interactions energy: -621.617 where: short stacking energy: -253.659 Base-Backbone interact. energy: -1.012 local terms energy: -279.536814 where: bonds (distance) C4'-P energy: -56.150 bonds (distance) P-C4' energy: -58.308 flat angles C4'-P-C4' energy: -60.776 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -69.962 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1075.974966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.974966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.974966 (E_RNA) where: Base-Base interactions energy: -632.528 where: short stacking energy: -255.443 Base-Backbone interact. energy: -1.621 local terms energy: -261.826085 where: bonds (distance) C4'-P energy: -53.442 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -53.045 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -87.629 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1041.161899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.161899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.761899 (E_RNA) where: Base-Base interactions energy: -601.625 where: short stacking energy: -239.616 Base-Backbone interact. energy: 1.993 local terms energy: -265.130154 where: bonds (distance) C4'-P energy: -53.050 bonds (distance) P-C4' energy: -53.708 flat angles C4'-P-C4' energy: -55.950 flat angles P-C4'-P energy: -41.721 tors. eta vs tors. theta energy: -60.702 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1016.584211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.584211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.984211 (E_RNA) where: Base-Base interactions energy: -586.390 where: short stacking energy: -230.246 Base-Backbone interact. energy: 1.182 local terms energy: -256.775542 where: bonds (distance) C4'-P energy: -55.773 bonds (distance) P-C4' energy: -53.494 flat angles C4'-P-C4' energy: -54.393 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -61.199 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -972.483896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.483896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.283896 (E_RNA) where: Base-Base interactions energy: -548.245 where: short stacking energy: -210.143 Base-Backbone interact. energy: -1.817 local terms energy: -244.221522 where: bonds (distance) C4'-P energy: -57.928 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -56.399 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -56.200 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -910.647318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.647318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.047318 (E_RNA) where: Base-Base interactions energy: -522.545 where: short stacking energy: -202.273 Base-Backbone interact. energy: -0.209 local terms energy: -213.293892 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -48.402 flat angles C4'-P-C4' energy: -42.216 flat angles P-C4'-P energy: -33.611 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: -174.600 (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: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -925.804276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.804276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.604276 (E_RNA) where: Base-Base interactions energy: -542.740 where: short stacking energy: -208.623 Base-Backbone interact. energy: -0.894 local terms energy: -212.969499 where: bonds (distance) C4'-P energy: -36.475 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -53.221 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -877.863050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.863050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.263050 (E_RNA) where: Base-Base interactions energy: -507.682 where: short stacking energy: -197.800 Base-Backbone interact. energy: 4.126 local terms energy: -208.707406 where: bonds (distance) C4'-P energy: -45.005 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -55.791 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1140.937785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.937785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.737785 (E_RNA) where: Base-Base interactions energy: -680.143 where: short stacking energy: -275.389 Base-Backbone interact. energy: -0.937 local terms energy: -281.658445 where: bonds (distance) C4'-P energy: -53.922 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -55.019 flat angles P-C4'-P energy: -39.730 tors. eta vs tors. theta energy: -82.114 Dist. restrs. and SS energy: -178.200 (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: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1103.924458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.924458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.924458 (E_RNA) where: Base-Base interactions energy: -665.004 where: short stacking energy: -256.743 Base-Backbone interact. energy: -0.225 local terms energy: -258.695375 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -53.942 flat angles C4'-P-C4' energy: -58.681 flat angles P-C4'-P energy: -35.520 tors. eta vs tors. theta energy: -72.147 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1069.822676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.822676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.022676 (E_RNA) where: Base-Base interactions energy: -620.335 where: short stacking energy: -254.022 Base-Backbone interact. energy: -0.439 local terms energy: -276.248762 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -54.397 flat angles C4'-P-C4' energy: -62.485 flat angles P-C4'-P energy: -37.387 tors. eta vs tors. theta energy: -78.009 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1048.619467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.619467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.619467 (E_RNA) where: Base-Base interactions energy: -620.286 where: short stacking energy: -249.073 Base-Backbone interact. energy: -1.347 local terms energy: -246.986373 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -53.860 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -77.458 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1035.911131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.911131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.911131 (E_RNA) where: Base-Base interactions energy: -595.044 where: short stacking energy: -230.474 Base-Backbone interact. energy: -1.709 local terms energy: -259.158476 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -52.858 flat angles C4'-P-C4' energy: -52.826 flat angles P-C4'-P energy: -30.071 tors. eta vs tors. theta energy: -76.557 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1000.810357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.810357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.810357 (E_RNA) where: Base-Base interactions energy: -575.751 where: short stacking energy: -225.397 Base-Backbone interact. energy: 1.428 local terms energy: -255.487317 where: bonds (distance) C4'-P energy: -45.346 bonds (distance) P-C4' energy: -50.250 flat angles C4'-P-C4' energy: -57.211 flat angles P-C4'-P energy: -37.594 tors. eta vs tors. theta energy: -65.086 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1011.615571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.615571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.215571 (E_RNA) where: Base-Base interactions energy: -576.386 where: short stacking energy: -227.833 Base-Backbone interact. energy: 0.656 local terms energy: -259.485076 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -50.715 flat angles C4'-P-C4' energy: -58.405 flat angles P-C4'-P energy: -34.784 tors. eta vs tors. theta energy: -69.145 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -960.981992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.981992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.381992 (E_RNA) where: Base-Base interactions energy: -548.130 where: short stacking energy: -214.250 Base-Backbone interact. energy: -1.343 local terms energy: -245.909054 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -55.279 flat angles C4'-P-C4' energy: -52.464 flat angles P-C4'-P energy: -40.974 tors. eta vs tors. theta energy: -52.606 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -895.527226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.527226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.127226 (E_RNA) where: Base-Base interactions energy: -509.771 where: short stacking energy: -195.186 Base-Backbone interact. energy: -0.544 local terms energy: -217.813022 where: bonds (distance) C4'-P energy: -54.306 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -40.785 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -59.648 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -904.674965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.674965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.074965 (E_RNA) where: Base-Base interactions energy: -521.696 where: short stacking energy: -191.135 Base-Backbone interact. energy: -2.015 local terms energy: -215.364736 where: bonds (distance) C4'-P energy: -52.695 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -54.927 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1142.636989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.636989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.636989 (E_RNA) where: Base-Base interactions energy: -658.687 where: short stacking energy: -268.462 Base-Backbone interact. energy: -0.190 local terms energy: -303.760159 where: bonds (distance) C4'-P energy: -56.855 bonds (distance) P-C4' energy: -58.023 flat angles C4'-P-C4' energy: -66.320 flat angles P-C4'-P energy: -38.033 tors. eta vs tors. theta energy: -84.528 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1100.257737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.257737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.057737 (E_RNA) where: Base-Base interactions energy: -636.967 where: short stacking energy: -273.235 Base-Backbone interact. energy: -0.766 local terms energy: -284.324509 where: bonds (distance) C4'-P energy: -59.055 bonds (distance) P-C4' energy: -51.830 flat angles C4'-P-C4' energy: -59.523 flat angles P-C4'-P energy: -43.113 tors. eta vs tors. theta energy: -70.803 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1075.818686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.818686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.218686 (E_RNA) where: Base-Base interactions energy: -629.928 where: short stacking energy: -256.204 Base-Backbone interact. energy: -1.599 local terms energy: -269.692598 where: bonds (distance) C4'-P energy: -40.261 bonds (distance) P-C4' energy: -53.762 flat angles C4'-P-C4' energy: -57.908 flat angles P-C4'-P energy: -44.408 tors. eta vs tors. theta energy: -73.354 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1063.313856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.313856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.113856 (E_RNA) where: Base-Base interactions energy: -609.103 where: short stacking energy: -244.599 Base-Backbone interact. energy: -0.293 local terms energy: -275.717653 where: bonds (distance) C4'-P energy: -56.215 bonds (distance) P-C4' energy: -52.393 flat angles C4'-P-C4' energy: -58.796 flat angles P-C4'-P energy: -38.124 tors. eta vs tors. theta energy: -70.190 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1031.506899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.506899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.506899 (E_RNA) where: Base-Base interactions energy: -583.850 where: short stacking energy: -235.638 Base-Backbone interact. energy: -0.202 local terms energy: -267.454864 where: bonds (distance) C4'-P energy: -48.108 bonds (distance) P-C4' energy: -52.875 flat angles C4'-P-C4' energy: -58.747 flat angles P-C4'-P energy: -40.868 tors. eta vs tors. theta energy: -66.857 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -989.384376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.384376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.784376 (E_RNA) where: Base-Base interactions energy: -568.916 where: short stacking energy: -225.597 Base-Backbone interact. energy: -0.774 local terms energy: -245.094332 where: bonds (distance) C4'-P energy: -50.279 bonds (distance) P-C4' energy: -52.219 flat angles C4'-P-C4' energy: -53.451 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -63.628 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -986.214067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.214067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.614067 (E_RNA) where: Base-Base interactions energy: -561.796 where: short stacking energy: -216.686 Base-Backbone interact. energy: -1.462 local terms energy: -248.356676 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -53.370 flat angles P-C4'-P energy: -40.510 tors. eta vs tors. theta energy: -62.624 Dist. restrs. and SS energy: -174.600 (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: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -966.433239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.433239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.233239 (E_RNA) where: Base-Base interactions energy: -565.302 where: short stacking energy: -213.671 Base-Backbone interact. energy: -0.582 local terms energy: -222.349087 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -50.038 flat angles P-C4'-P energy: -31.601 tors. eta vs tors. theta energy: -58.456 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -907.749298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.749298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.349298 (E_RNA) where: Base-Base interactions energy: -523.479 where: short stacking energy: -209.541 Base-Backbone interact. energy: -0.919 local terms energy: -215.950500 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -35.514 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -56.391 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -861.445933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.445933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.245933 (E_RNA) where: Base-Base interactions energy: -501.936 where: short stacking energy: -163.776 Base-Backbone interact. energy: 1.994 local terms energy: -192.304440 where: bonds (distance) C4'-P energy: -48.425 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -42.511 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -34.780 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1143.115724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.115724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.715724 (E_RNA) where: Base-Base interactions energy: -669.233 where: short stacking energy: -272.039 Base-Backbone interact. energy: 0.096 local terms energy: -297.579234 where: bonds (distance) C4'-P energy: -57.726 bonds (distance) P-C4' energy: -62.173 flat angles C4'-P-C4' energy: -59.053 flat angles P-C4'-P energy: -37.997 tors. eta vs tors. theta energy: -80.630 Dist. restrs. and SS energy: -176.400 (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: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1118.519312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.519312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.119312 (E_RNA) where: Base-Base interactions energy: -643.463 where: short stacking energy: -269.177 Base-Backbone interact. energy: -2.095 local terms energy: -296.561376 where: bonds (distance) C4'-P energy: -58.899 bonds (distance) P-C4' energy: -59.559 flat angles C4'-P-C4' energy: -65.741 flat angles P-C4'-P energy: -40.308 tors. eta vs tors. theta energy: -72.056 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1105.329112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.329112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.329112 (E_RNA) where: Base-Base interactions energy: -656.380 where: short stacking energy: -248.824 Base-Backbone interact. energy: -0.679 local terms energy: -268.269330 where: bonds (distance) C4'-P energy: -51.612 bonds (distance) P-C4' energy: -49.831 flat angles C4'-P-C4' energy: -52.963 flat angles P-C4'-P energy: -37.625 tors. eta vs tors. theta energy: -76.238 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1096.007003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.007003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.607003 (E_RNA) where: Base-Base interactions energy: -637.661 where: short stacking energy: -269.686 Base-Backbone interact. energy: 0.668 local terms energy: -282.613396 where: bonds (distance) C4'-P energy: -53.213 bonds (distance) P-C4' energy: -52.058 flat angles C4'-P-C4' energy: -59.996 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -84.347 Dist. restrs. and SS energy: -176.400 (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: 389 Temperature: 1.100000 Total energy: -1025.486188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.486188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.486188 (E_RNA) where: Base-Base interactions energy: -601.873 where: short stacking energy: -227.020 Base-Backbone interact. energy: -0.781 local terms energy: -242.831707 where: bonds (distance) C4'-P energy: -50.486 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -47.610 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -63.056 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -967.085625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.085625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.685625 (E_RNA) where: Base-Base interactions energy: -562.704 where: short stacking energy: -228.437 Base-Backbone interact. energy: -0.357 local terms energy: -227.624798 where: bonds (distance) C4'-P energy: -45.655 bonds (distance) P-C4' energy: -47.778 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -56.788 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -960.917875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.917875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.717875 (E_RNA) where: Base-Base interactions energy: -544.125 where: short stacking energy: -211.208 Base-Backbone interact. energy: -0.742 local terms energy: -237.851113 where: bonds (distance) C4'-P energy: -33.615 bonds (distance) P-C4' energy: -54.731 flat angles C4'-P-C4' energy: -54.781 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -61.375 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -948.365704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.365704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.165704 (E_RNA) where: Base-Base interactions energy: -543.181 where: short stacking energy: -199.399 Base-Backbone interact. energy: -1.951 local terms energy: -225.033914 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -56.587 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -932.999708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.999708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.799708 (E_RNA) where: Base-Base interactions energy: -517.777 where: short stacking energy: -188.963 Base-Backbone interact. energy: -0.932 local terms energy: -236.090278 where: bonds (distance) C4'-P energy: -47.837 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -60.560 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -842.734992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.734992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.734992 (E_RNA) where: Base-Base interactions energy: -480.514 where: short stacking energy: -173.122 Base-Backbone interact. energy: -0.527 local terms energy: -190.693875 where: bonds (distance) C4'-P energy: -35.851 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -49.834 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1154.824832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.824832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.824832 (E_RNA) where: Base-Base interactions energy: -678.825 where: short stacking energy: -278.049 Base-Backbone interact. energy: -1.186 local terms energy: -294.813795 where: bonds (distance) C4'-P energy: -61.307 bonds (distance) P-C4' energy: -56.440 flat angles C4'-P-C4' energy: -56.548 flat angles P-C4'-P energy: -41.674 tors. eta vs tors. theta energy: -78.844 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1105.750955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.750955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.550955 (E_RNA) where: Base-Base interactions energy: -636.250 where: short stacking energy: -258.247 Base-Backbone interact. energy: -1.059 local terms energy: -290.241381 where: bonds (distance) C4'-P energy: -53.172 bonds (distance) P-C4' energy: -48.093 flat angles C4'-P-C4' energy: -65.126 flat angles P-C4'-P energy: -47.168 tors. eta vs tors. theta energy: -76.682 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1096.023218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.023218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.823218 (E_RNA) where: Base-Base interactions energy: -630.088 where: short stacking energy: -259.154 Base-Backbone interact. energy: -1.260 local terms energy: -286.474690 where: bonds (distance) C4'-P energy: -50.073 bonds (distance) P-C4' energy: -59.422 flat angles C4'-P-C4' energy: -64.276 flat angles P-C4'-P energy: -41.033 tors. eta vs tors. theta energy: -71.670 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1081.370288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.370288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.370288 (E_RNA) where: Base-Base interactions energy: -634.979 where: short stacking energy: -244.399 Base-Backbone interact. energy: 1.239 local terms energy: -267.630041 where: bonds (distance) C4'-P energy: -49.574 bonds (distance) P-C4' energy: -55.370 flat angles C4'-P-C4' energy: -54.108 flat angles P-C4'-P energy: -42.729 tors. eta vs tors. theta energy: -65.850 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1054.613184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.613184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.013184 (E_RNA) where: Base-Base interactions energy: -627.647 where: short stacking energy: -253.348 Base-Backbone interact. energy: 0.278 local terms energy: -252.643673 where: bonds (distance) C4'-P energy: -49.402 bonds (distance) P-C4' energy: -46.935 flat angles C4'-P-C4' energy: -49.508 flat angles P-C4'-P energy: -39.644 tors. eta vs tors. theta energy: -67.155 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -999.483463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.483463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.483463 (E_RNA) where: Base-Base interactions energy: -585.056 where: short stacking energy: -226.027 Base-Backbone interact. energy: -1.450 local terms energy: -232.976923 where: bonds (distance) C4'-P energy: -46.926 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -58.459 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -61.976 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -967.304825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.304825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.504825 (E_RNA) where: Base-Base interactions energy: -558.168 where: short stacking energy: -220.651 Base-Backbone interact. energy: -0.599 local terms energy: -235.737110 where: bonds (distance) C4'-P energy: -54.709 bonds (distance) P-C4' energy: -46.896 flat angles C4'-P-C4' energy: -55.389 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -52.880 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -932.558172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.558172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.358172 (E_RNA) where: Base-Base interactions energy: -519.961 where: short stacking energy: -204.469 Base-Backbone interact. energy: 0.686 local terms energy: -235.082835 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -47.171 flat angles C4'-P-C4' energy: -49.718 flat angles P-C4'-P energy: -36.562 tors. eta vs tors. theta energy: -59.580 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -911.878721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.878721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.678721 (E_RNA) where: Base-Base interactions energy: -520.138 where: short stacking energy: -214.250 Base-Backbone interact. energy: 1.902 local terms energy: -224.442803 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -49.021 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -58.541 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -853.291856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.291856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.491856 (E_RNA) where: Base-Base interactions energy: -492.579 where: short stacking energy: -174.221 Base-Backbone interact. energy: -0.358 local terms energy: -187.554844 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -44.597 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1150.134097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.134097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.534097 (E_RNA) where: Base-Base interactions energy: -685.805 where: short stacking energy: -281.072 Base-Backbone interact. energy: -0.173 local terms energy: -289.556735 where: bonds (distance) C4'-P energy: -53.968 bonds (distance) P-C4' energy: -48.855 flat angles C4'-P-C4' energy: -62.972 flat angles P-C4'-P energy: -39.742 tors. eta vs tors. theta energy: -84.020 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1115.215638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.215638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.215638 (E_RNA) where: Base-Base interactions energy: -652.026 where: short stacking energy: -271.851 Base-Backbone interact. energy: -1.103 local terms energy: -282.086749 where: bonds (distance) C4'-P energy: -54.201 bonds (distance) P-C4' energy: -56.939 flat angles C4'-P-C4' energy: -55.921 flat angles P-C4'-P energy: -38.643 tors. eta vs tors. theta energy: -76.383 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1083.406362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.406362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.206362 (E_RNA) where: Base-Base interactions energy: -635.425 where: short stacking energy: -257.595 Base-Backbone interact. energy: -0.751 local terms energy: -269.030636 where: bonds (distance) C4'-P energy: -56.947 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -54.680 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -73.774 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1054.989439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.989439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.989439 (E_RNA) where: Base-Base interactions energy: -616.265 where: short stacking energy: -228.895 Base-Backbone interact. energy: -1.558 local terms energy: -257.165900 where: bonds (distance) C4'-P energy: -56.055 bonds (distance) P-C4' energy: -48.509 flat angles C4'-P-C4' energy: -62.492 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -57.545 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1064.411527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.411527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.411527 (E_RNA) where: Base-Base interactions energy: -613.319 where: short stacking energy: -247.868 Base-Backbone interact. energy: 0.269 local terms energy: -271.361691 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -56.265 flat angles C4'-P-C4' energy: -60.814 flat angles P-C4'-P energy: -39.028 tors. eta vs tors. theta energy: -73.196 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1027.026999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.026999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.626999 (E_RNA) where: Base-Base interactions energy: -603.422 where: short stacking energy: -236.651 Base-Backbone interact. energy: -1.519 local terms energy: -245.685564 where: bonds (distance) C4'-P energy: -44.202 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -47.386 flat angles P-C4'-P energy: -39.002 tors. eta vs tors. theta energy: -68.330 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -980.201581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.201581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.201581 (E_RNA) where: Base-Base interactions energy: -573.971 where: short stacking energy: -219.294 Base-Backbone interact. energy: -0.765 local terms energy: -225.465380 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -51.960 flat angles C4'-P-C4' energy: -39.381 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -64.199 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -929.280949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.280949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.880949 (E_RNA) where: Base-Base interactions energy: -530.504 where: short stacking energy: -211.291 Base-Backbone interact. energy: 2.402 local terms energy: -224.779307 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -52.534 flat angles C4'-P-C4' energy: -54.441 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -55.687 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -956.476970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.476970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.076970 (E_RNA) where: Base-Base interactions energy: -550.368 where: short stacking energy: -219.205 Base-Backbone interact. energy: -0.315 local terms energy: -229.393604 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -50.291 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -58.628 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -841.609813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.609813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.009813 (E_RNA) where: Base-Base interactions energy: -517.180 where: short stacking energy: -175.063 Base-Backbone interact. energy: -2.491 local terms energy: -147.338549 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -38.586 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -34.597 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1156.123254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.123254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.123254 (E_RNA) where: Base-Base interactions energy: -679.031 where: short stacking energy: -263.869 Base-Backbone interact. energy: 0.052 local terms energy: -297.144065 where: bonds (distance) C4'-P energy: -53.258 bonds (distance) P-C4' energy: -58.475 flat angles C4'-P-C4' energy: -57.399 flat angles P-C4'-P energy: -44.229 tors. eta vs tors. theta energy: -83.784 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1120.478371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.478371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.478371 (E_RNA) where: Base-Base interactions energy: -670.304 where: short stacking energy: -246.691 Base-Backbone interact. energy: -0.694 local terms energy: -269.480383 where: bonds (distance) C4'-P energy: -49.623 bonds (distance) P-C4' energy: -63.454 flat angles C4'-P-C4' energy: -53.363 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -68.944 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1063.710168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.710168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.310168 (E_RNA) where: Base-Base interactions energy: -618.099 where: short stacking energy: -261.034 Base-Backbone interact. energy: -0.516 local terms energy: -268.695584 where: bonds (distance) C4'-P energy: -56.345 bonds (distance) P-C4' energy: -50.378 flat angles C4'-P-C4' energy: -47.484 flat angles P-C4'-P energy: -35.915 tors. eta vs tors. theta energy: -78.575 Dist. restrs. and SS energy: -176.400 (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: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1040.220204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.220204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.020204 (E_RNA) where: Base-Base interactions energy: -617.250 where: short stacking energy: -245.998 Base-Backbone interact. energy: 0.915 local terms energy: -245.685168 where: bonds (distance) C4'-P energy: -46.379 bonds (distance) P-C4' energy: -48.538 flat angles C4'-P-C4' energy: -54.311 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -68.451 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -999.944403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.944403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.744403 (E_RNA) where: Base-Base interactions energy: -560.757 where: short stacking energy: -236.479 Base-Backbone interact. energy: -0.616 local terms energy: -260.371867 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -55.675 flat angles C4'-P-C4' energy: -55.725 flat angles P-C4'-P energy: -39.096 tors. eta vs tors. theta energy: -63.909 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1032.642088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.642088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.442088 (E_RNA) where: Base-Base interactions energy: -604.781 where: short stacking energy: -247.722 Base-Backbone interact. energy: -0.036 local terms energy: -249.625097 where: bonds (distance) C4'-P energy: -44.007 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -52.149 flat angles P-C4'-P energy: -37.382 tors. eta vs tors. theta energy: -71.336 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -950.682306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.682306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.682306 (E_RNA) where: Base-Base interactions energy: -546.239 where: short stacking energy: -201.041 Base-Backbone interact. energy: 0.996 local terms energy: -225.439032 where: bonds (distance) C4'-P energy: -49.745 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -47.056 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -56.605 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -980.687973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.687973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.887973 (E_RNA) where: Base-Base interactions energy: -553.919 where: short stacking energy: -223.027 Base-Backbone interact. energy: -0.697 local terms energy: -253.272557 where: bonds (distance) C4'-P energy: -52.293 bonds (distance) P-C4' energy: -54.048 flat angles C4'-P-C4' energy: -53.299 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -63.762 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -889.798472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.798472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.798472 (E_RNA) where: Base-Base interactions energy: -507.835 where: short stacking energy: -188.816 Base-Backbone interact. energy: -0.933 local terms energy: -201.030706 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -910.839602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.839602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.439602 (E_RNA) where: Base-Base interactions energy: -525.645 where: short stacking energy: -199.410 Base-Backbone interact. energy: -1.205 local terms energy: -207.590279 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -49.532 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -41.849 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1148.518551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.518551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.518551 (E_RNA) where: Base-Base interactions energy: -664.664 where: short stacking energy: -276.129 Base-Backbone interact. energy: -1.077 local terms energy: -302.776839 where: bonds (distance) C4'-P energy: -55.070 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -64.582 flat angles P-C4'-P energy: -52.964 tors. eta vs tors. theta energy: -81.533 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1116.209835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.209835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.209835 (E_RNA) where: Base-Base interactions energy: -648.876 where: short stacking energy: -272.374 Base-Backbone interact. energy: 0.054 local terms energy: -287.388630 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -53.247 flat angles C4'-P-C4' energy: -66.826 flat angles P-C4'-P energy: -43.700 tors. eta vs tors. theta energy: -80.112 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1044.067907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.067907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.667907 (E_RNA) where: Base-Base interactions energy: -594.973 where: short stacking energy: -249.384 Base-Backbone interact. energy: -0.828 local terms energy: -271.867558 where: bonds (distance) C4'-P energy: -57.026 bonds (distance) P-C4' energy: -59.048 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -74.956 Dist. restrs. and SS energy: -176.400 (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: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1040.970469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.970469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.570469 (E_RNA) where: Base-Base interactions energy: -605.287 where: short stacking energy: -239.483 Base-Backbone interact. energy: -0.528 local terms energy: -258.755232 where: bonds (distance) C4'-P energy: -47.042 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -62.423 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -69.298 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -996.433603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.433603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.033603 (E_RNA) where: Base-Base interactions energy: -562.978 where: short stacking energy: -226.351 Base-Backbone interact. energy: 0.228 local terms energy: -257.283601 where: bonds (distance) C4'-P energy: -53.801 bonds (distance) P-C4' energy: -55.135 flat angles C4'-P-C4' energy: -49.988 flat angles P-C4'-P energy: -38.889 tors. eta vs tors. theta energy: -59.471 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -977.713243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.713243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.113243 (E_RNA) where: Base-Base interactions energy: -561.633 where: short stacking energy: -233.750 Base-Backbone interact. energy: -0.997 local terms energy: -240.482811 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -53.228 flat angles C4'-P-C4' energy: -50.655 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -57.024 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1017.234959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.234959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.034959 (E_RNA) where: Base-Base interactions energy: -600.036 where: short stacking energy: -247.196 Base-Backbone interact. energy: 0.312 local terms energy: -239.310493 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -50.075 flat angles C4'-P-C4' energy: -50.819 flat angles P-C4'-P energy: -35.566 tors. eta vs tors. theta energy: -72.821 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -952.270730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.270730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.670730 (E_RNA) where: Base-Base interactions energy: -541.971 where: short stacking energy: -203.612 Base-Backbone interact. energy: -1.554 local terms energy: -234.145676 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -56.461 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -59.434 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -925.744462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.744462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.144462 (E_RNA) where: Base-Base interactions energy: -537.467 where: short stacking energy: -200.865 Base-Backbone interact. energy: 0.293 local terms energy: -213.970753 where: bonds (distance) C4'-P energy: -51.591 bonds (distance) P-C4' energy: -36.212 flat angles C4'-P-C4' energy: -38.070 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -893.992712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.992712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.192712 (E_RNA) where: Base-Base interactions energy: -514.886 where: short stacking energy: -187.194 Base-Backbone interact. energy: -2.696 local terms energy: -203.610680 where: bonds (distance) C4'-P energy: -46.810 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -52.703 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1141.123956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.123956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.723956 (E_RNA) where: Base-Base interactions energy: -661.582 where: short stacking energy: -272.255 Base-Backbone interact. energy: -0.869 local terms energy: -302.273243 where: bonds (distance) C4'-P energy: -60.901 bonds (distance) P-C4' energy: -60.232 flat angles C4'-P-C4' energy: -56.906 flat angles P-C4'-P energy: -47.269 tors. eta vs tors. theta energy: -76.964 Dist. restrs. and SS energy: -176.400 (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: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1114.112721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.112721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.912721 (E_RNA) where: Base-Base interactions energy: -662.915 where: short stacking energy: -283.337 Base-Backbone interact. energy: -0.533 local terms energy: -272.464534 where: bonds (distance) C4'-P energy: -46.299 bonds (distance) P-C4' energy: -53.605 flat angles C4'-P-C4' energy: -52.366 flat angles P-C4'-P energy: -39.832 tors. eta vs tors. theta energy: -80.363 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1053.587606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.587606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.587606 (E_RNA) where: Base-Base interactions energy: -615.357 where: short stacking energy: -244.501 Base-Backbone interact. energy: -0.306 local terms energy: -266.924618 where: bonds (distance) C4'-P energy: -58.121 bonds (distance) P-C4' energy: -51.583 flat angles C4'-P-C4' energy: -52.473 flat angles P-C4'-P energy: -36.580 tors. eta vs tors. theta energy: -68.168 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1065.160763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.160763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.960763 (E_RNA) where: Base-Base interactions energy: -608.703 where: short stacking energy: -235.054 Base-Backbone interact. energy: -1.996 local terms energy: -276.261820 where: bonds (distance) C4'-P energy: -61.846 bonds (distance) P-C4' energy: -55.230 flat angles C4'-P-C4' energy: -54.964 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -70.492 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -995.924714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.924714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.724714 (E_RNA) where: Base-Base interactions energy: -552.616 where: short stacking energy: -228.353 Base-Backbone interact. energy: 0.452 local terms energy: -265.560485 where: bonds (distance) C4'-P energy: -57.158 bonds (distance) P-C4' energy: -55.606 flat angles C4'-P-C4' energy: -56.951 flat angles P-C4'-P energy: -37.134 tors. eta vs tors. theta energy: -58.711 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -965.644855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.644855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.644855 (E_RNA) where: Base-Base interactions energy: -551.500 where: short stacking energy: -219.637 Base-Backbone interact. energy: 0.739 local terms energy: -234.883754 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -49.175 flat angles P-C4'-P energy: -45.194 tors. eta vs tors. theta energy: -63.214 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -976.279052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.279052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.679052 (E_RNA) where: Base-Base interactions energy: -570.150 where: short stacking energy: -228.311 Base-Backbone interact. energy: 3.415 local terms energy: -234.943208 where: bonds (distance) C4'-P energy: -47.986 bonds (distance) P-C4' energy: -56.814 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -63.651 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -997.861581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.861581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.661581 (E_RNA) where: Base-Base interactions energy: -576.879 where: short stacking energy: -220.674 Base-Backbone interact. energy: -0.540 local terms energy: -242.243307 where: bonds (distance) C4'-P energy: -38.303 bonds (distance) P-C4' energy: -48.823 flat angles C4'-P-C4' energy: -52.180 flat angles P-C4'-P energy: -37.393 tors. eta vs tors. theta energy: -65.545 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -905.766760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.766760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.166760 (E_RNA) where: Base-Base interactions energy: -515.995 where: short stacking energy: -194.905 Base-Backbone interact. energy: -0.141 local terms energy: -215.030587 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -48.565 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -38.880 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -904.103299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.103299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.703299 (E_RNA) where: Base-Base interactions energy: -517.312 where: short stacking energy: -180.704 Base-Backbone interact. energy: -0.103 local terms energy: -210.288943 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -49.058 flat angles C4'-P-C4' energy: -49.771 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1136.270132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.270132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.070132 (E_RNA) where: Base-Base interactions energy: -684.259 where: short stacking energy: -282.152 Base-Backbone interact. energy: 0.034 local terms energy: -273.846052 where: bonds (distance) C4'-P energy: -54.140 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -56.441 flat angles P-C4'-P energy: -35.277 tors. eta vs tors. theta energy: -79.923 Dist. restrs. and SS energy: -178.200 (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: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1110.604664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.604664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.204664 (E_RNA) where: Base-Base interactions energy: -630.368 where: short stacking energy: -253.505 Base-Backbone interact. energy: -0.931 local terms energy: -302.905946 where: bonds (distance) C4'-P energy: -54.414 bonds (distance) P-C4' energy: -59.714 flat angles C4'-P-C4' energy: -60.772 flat angles P-C4'-P energy: -50.497 tors. eta vs tors. theta energy: -77.509 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1065.647310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.647310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.047310 (E_RNA) where: Base-Base interactions energy: -616.710 where: short stacking energy: -247.801 Base-Backbone interact. energy: 1.398 local terms energy: -275.735602 where: bonds (distance) C4'-P energy: -61.343 bonds (distance) P-C4' energy: -52.064 flat angles C4'-P-C4' energy: -63.289 flat angles P-C4'-P energy: -35.357 tors. eta vs tors. theta energy: -63.683 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1054.372696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.372696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.772696 (E_RNA) where: Base-Base interactions energy: -634.162 where: short stacking energy: -241.909 Base-Backbone interact. energy: -0.335 local terms energy: -245.276326 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -53.391 flat angles C4'-P-C4' energy: -53.588 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -62.835 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -989.855534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.855534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.455534 (E_RNA) where: Base-Base interactions energy: -566.083 where: short stacking energy: -213.579 Base-Backbone interact. energy: -0.432 local terms energy: -246.940313 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -50.779 flat angles C4'-P-C4' energy: -59.753 flat angles P-C4'-P energy: -39.095 tors. eta vs tors. theta energy: -56.111 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1018.506354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.506354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.306354 (E_RNA) where: Base-Base interactions energy: -589.335 where: short stacking energy: -231.298 Base-Backbone interact. energy: -0.311 local terms energy: -250.660438 where: bonds (distance) C4'-P energy: -52.566 bonds (distance) P-C4' energy: -50.444 flat angles C4'-P-C4' energy: -48.811 flat angles P-C4'-P energy: -37.005 tors. eta vs tors. theta energy: -61.834 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -985.458069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.458069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.458069 (E_RNA) where: Base-Base interactions energy: -558.491 where: short stacking energy: -228.843 Base-Backbone interact. energy: 4.844 local terms energy: -251.811173 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -57.525 flat angles P-C4'-P energy: -41.803 tors. eta vs tors. theta energy: -65.257 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -989.955158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.955158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.155158 (E_RNA) where: Base-Base interactions energy: -564.481 where: short stacking energy: -229.357 Base-Backbone interact. energy: -0.039 local terms energy: -252.635221 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -53.755 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -74.567 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -915.052533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.052533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.652533 (E_RNA) where: Base-Base interactions energy: -528.545 where: short stacking energy: -206.572 Base-Backbone interact. energy: 0.786 local terms energy: -210.893090 where: bonds (distance) C4'-P energy: -39.410 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -56.203 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -56.435 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -914.974586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.974586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.174586 (E_RNA) where: Base-Base interactions energy: -529.744 where: short stacking energy: -204.846 Base-Backbone interact. energy: -0.283 local terms energy: -212.146834 where: bonds (distance) C4'-P energy: -36.755 bonds (distance) P-C4' energy: -53.261 flat angles C4'-P-C4' energy: -44.591 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -52.861 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1126.625256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.625256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.625256 (E_RNA) where: Base-Base interactions energy: -663.668 where: short stacking energy: -271.125 Base-Backbone interact. energy: -0.211 local terms energy: -282.746900 where: bonds (distance) C4'-P energy: -45.787 bonds (distance) P-C4' energy: -56.580 flat angles C4'-P-C4' energy: -64.948 flat angles P-C4'-P energy: -39.427 tors. eta vs tors. theta energy: -76.005 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1122.654578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.654578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.654578 (E_RNA) where: Base-Base interactions energy: -652.181 where: short stacking energy: -275.635 Base-Backbone interact. energy: -0.306 local terms energy: -290.167252 where: bonds (distance) C4'-P energy: -51.946 bonds (distance) P-C4' energy: -50.184 flat angles C4'-P-C4' energy: -62.255 flat angles P-C4'-P energy: -41.235 tors. eta vs tors. theta energy: -84.548 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1052.955038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.955038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.955038 (E_RNA) where: Base-Base interactions energy: -616.128 where: short stacking energy: -230.674 Base-Backbone interact. energy: -0.647 local terms energy: -256.179865 where: bonds (distance) C4'-P energy: -49.700 bonds (distance) P-C4' energy: -52.903 flat angles C4'-P-C4' energy: -51.956 flat angles P-C4'-P energy: -36.766 tors. eta vs tors. theta energy: -64.855 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1035.705831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.705831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.905831 (E_RNA) where: Base-Base interactions energy: -625.029 where: short stacking energy: -243.627 Base-Backbone interact. energy: 1.301 local terms energy: -239.177722 where: bonds (distance) C4'-P energy: -42.158 bonds (distance) P-C4' energy: -54.504 flat angles C4'-P-C4' energy: -52.817 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -63.132 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1007.009880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.009880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.809880 (E_RNA) where: Base-Base interactions energy: -570.795 where: short stacking energy: -234.505 Base-Backbone interact. energy: -1.735 local terms energy: -256.279279 where: bonds (distance) C4'-P energy: -53.780 bonds (distance) P-C4' energy: -49.251 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -66.457 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -979.628991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.628991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.028991 (E_RNA) where: Base-Base interactions energy: -550.874 where: short stacking energy: -208.153 Base-Backbone interact. energy: 0.036 local terms energy: -254.190666 where: bonds (distance) C4'-P energy: -56.012 bonds (distance) P-C4' energy: -46.838 flat angles C4'-P-C4' energy: -52.971 flat angles P-C4'-P energy: -38.079 tors. eta vs tors. theta energy: -60.290 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1025.627863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.627863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.027863 (E_RNA) where: Base-Base interactions energy: -597.656 where: short stacking energy: -235.947 Base-Backbone interact. energy: 0.318 local terms energy: -253.689453 where: bonds (distance) C4'-P energy: -49.921 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -53.840 flat angles P-C4'-P energy: -34.241 tors. eta vs tors. theta energy: -69.516 Dist. restrs. and SS energy: -174.600 (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: 396 Temperature: 1.250000 Total energy: -941.257959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.257959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.657959 (E_RNA) where: Base-Base interactions energy: -540.275 where: short stacking energy: -199.980 Base-Backbone interact. energy: 1.433 local terms energy: -227.816169 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -50.428 flat angles C4'-P-C4' energy: -50.690 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -53.596 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -895.658122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.658122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.258122 (E_RNA) where: Base-Base interactions energy: -507.352 where: short stacking energy: -199.557 Base-Backbone interact. energy: -1.980 local terms energy: -209.925990 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -38.903 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -56.773 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -919.740650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.740650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.740650 (E_RNA) where: Base-Base interactions energy: -532.430 where: short stacking energy: -202.576 Base-Backbone interact. energy: -1.898 local terms energy: -205.412811 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -53.285 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -53.422 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1117.703994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.703994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.103994 (E_RNA) where: Base-Base interactions energy: -657.235 where: short stacking energy: -269.416 Base-Backbone interact. energy: 2.147 local terms energy: -288.016711 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -59.193 flat angles C4'-P-C4' energy: -64.255 flat angles P-C4'-P energy: -42.692 tors. eta vs tors. theta energy: -75.871 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1126.893081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.893081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.893081 (E_RNA) where: Base-Base interactions energy: -647.911 where: short stacking energy: -262.555 Base-Backbone interact. energy: -0.884 local terms energy: -298.098805 where: bonds (distance) C4'-P energy: -56.673 bonds (distance) P-C4' energy: -60.731 flat angles C4'-P-C4' energy: -57.020 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -81.981 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1086.789483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.789483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.789483 (E_RNA) where: Base-Base interactions energy: -623.324 where: short stacking energy: -249.050 Base-Backbone interact. energy: 2.007 local terms energy: -285.472461 where: bonds (distance) C4'-P energy: -60.199 bonds (distance) P-C4' energy: -51.271 flat angles C4'-P-C4' energy: -58.680 flat angles P-C4'-P energy: -38.146 tors. eta vs tors. theta energy: -77.176 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1054.785500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.785500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.785500 (E_RNA) where: Base-Base interactions energy: -607.540 where: short stacking energy: -262.466 Base-Backbone interact. energy: 1.535 local terms energy: -268.779953 where: bonds (distance) C4'-P energy: -51.932 bonds (distance) P-C4' energy: -56.790 flat angles C4'-P-C4' energy: -47.381 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -76.936 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1000.434549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.434549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.434549 (E_RNA) where: Base-Base interactions energy: -578.372 where: short stacking energy: -218.930 Base-Backbone interact. energy: 0.580 local terms energy: -242.642091 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -53.265 flat angles C4'-P-C4' energy: -44.735 flat angles P-C4'-P energy: -36.905 tors. eta vs tors. theta energy: -61.713 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1022.647953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.647953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.447953 (E_RNA) where: Base-Base interactions energy: -572.368 where: short stacking energy: -220.297 Base-Backbone interact. energy: 0.382 local terms energy: -272.462584 where: bonds (distance) C4'-P energy: -52.542 bonds (distance) P-C4' energy: -49.588 flat angles C4'-P-C4' energy: -57.738 flat angles P-C4'-P energy: -47.140 tors. eta vs tors. theta energy: -65.455 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -950.187491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.187491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.587491 (E_RNA) where: Base-Base interactions energy: -542.290 where: short stacking energy: -215.439 Base-Backbone interact. energy: -1.453 local terms energy: -231.844579 where: bonds (distance) C4'-P energy: -52.722 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -53.486 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -920.866215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.866215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.866215 (E_RNA) where: Base-Base interactions energy: -532.676 where: short stacking energy: -200.937 Base-Backbone interact. energy: 2.522 local terms energy: -219.712581 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -57.059 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -897.651363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.651363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.451363 (E_RNA) where: Base-Base interactions energy: -499.461 where: short stacking energy: -200.503 Base-Backbone interact. energy: 2.848 local terms energy: -222.838352 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -35.883 tors. eta vs tors. theta energy: -58.518 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -938.189619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.189619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.589619 (E_RNA) where: Base-Base interactions energy: -535.619 where: short stacking energy: -205.387 Base-Backbone interact. energy: -1.654 local terms energy: -226.316346 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -49.525 flat angles C4'-P-C4' energy: -50.107 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: -52.897 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1105.921025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.921025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.921025 (E_RNA) where: Base-Base interactions energy: -647.428 where: short stacking energy: -261.149 Base-Backbone interact. energy: 1.324 local terms energy: -279.816786 where: bonds (distance) C4'-P energy: -52.312 bonds (distance) P-C4' energy: -54.436 flat angles C4'-P-C4' energy: -60.675 flat angles P-C4'-P energy: -40.511 tors. eta vs tors. theta energy: -71.882 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1109.024097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.024097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.024097 (E_RNA) where: Base-Base interactions energy: -648.749 where: short stacking energy: -258.262 Base-Backbone interact. energy: -1.636 local terms energy: -278.639575 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -58.805 flat angles C4'-P-C4' energy: -58.197 flat angles P-C4'-P energy: -39.364 tors. eta vs tors. theta energy: -77.377 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1091.309224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.309224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.309224 (E_RNA) where: Base-Base interactions energy: -631.929 where: short stacking energy: -251.361 Base-Backbone interact. energy: -0.052 local terms energy: -279.328284 where: bonds (distance) C4'-P energy: -50.833 bonds (distance) P-C4' energy: -54.447 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -47.150 tors. eta vs tors. theta energy: -71.832 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1044.149108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.149108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.949108 (E_RNA) where: Base-Base interactions energy: -613.478 where: short stacking energy: -264.395 Base-Backbone interact. energy: 3.222 local terms energy: -255.693164 where: bonds (distance) C4'-P energy: -48.309 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -49.426 flat angles P-C4'-P energy: -37.610 tors. eta vs tors. theta energy: -75.118 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1019.028587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.028587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.628587 (E_RNA) where: Base-Base interactions energy: -589.830 where: short stacking energy: -219.867 Base-Backbone interact. energy: 0.417 local terms energy: -253.214739 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -55.462 flat angles P-C4'-P energy: -43.543 tors. eta vs tors. theta energy: -60.174 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1016.965954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.965954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.365954 (E_RNA) where: Base-Base interactions energy: -569.240 where: short stacking energy: -240.305 Base-Backbone interact. energy: 1.181 local terms energy: -274.306729 where: bonds (distance) C4'-P energy: -48.944 bonds (distance) P-C4' energy: -53.211 flat angles C4'-P-C4' energy: -57.514 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -79.716 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -945.980102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.980102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.180102 (E_RNA) where: Base-Base interactions energy: -538.339 where: short stacking energy: -205.811 Base-Backbone interact. energy: 0.126 local terms energy: -234.966507 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -51.660 flat angles C4'-P-C4' energy: -46.097 flat angles P-C4'-P energy: -38.606 tors. eta vs tors. theta energy: -52.778 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -901.290004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.290004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.290004 (E_RNA) where: Base-Base interactions energy: -514.476 where: short stacking energy: -196.616 Base-Backbone interact. energy: -1.662 local terms energy: -214.151226 where: bonds (distance) C4'-P energy: -48.463 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -54.952 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -952.683419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.683419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.483419 (E_RNA) where: Base-Base interactions energy: -543.780 where: short stacking energy: -206.516 Base-Backbone interact. energy: 2.723 local terms energy: -233.426455 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -52.042 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -57.796 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -862.878210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.878210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.678210 (E_RNA) where: Base-Base interactions energy: -477.991 where: short stacking energy: -185.006 Base-Backbone interact. energy: -0.991 local terms energy: -223.696880 where: bonds (distance) C4'-P energy: -51.335 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -45.412 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1115.455207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.455207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.255207 (E_RNA) where: Base-Base interactions energy: -651.460 where: short stacking energy: -259.554 Base-Backbone interact. energy: -0.376 local terms energy: -285.420180 where: bonds (distance) C4'-P energy: -51.774 bonds (distance) P-C4' energy: -64.864 flat angles C4'-P-C4' energy: -61.970 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -74.834 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1112.007737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.007737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.007737 (E_RNA) where: Base-Base interactions energy: -636.886 where: short stacking energy: -264.750 Base-Backbone interact. energy: -0.970 local terms energy: -294.151818 where: bonds (distance) C4'-P energy: -55.487 bonds (distance) P-C4' energy: -54.410 flat angles C4'-P-C4' energy: -58.616 flat angles P-C4'-P energy: -41.357 tors. eta vs tors. theta energy: -84.282 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1094.612226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.612226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.812226 (E_RNA) where: Base-Base interactions energy: -640.043 where: short stacking energy: -254.765 Base-Backbone interact. energy: -0.010 local terms energy: -281.759162 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -57.099 flat angles C4'-P-C4' energy: -62.646 flat angles P-C4'-P energy: -37.267 tors. eta vs tors. theta energy: -75.751 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1064.987854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.987854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.987854 (E_RNA) where: Base-Base interactions energy: -618.099 where: short stacking energy: -240.323 Base-Backbone interact. energy: -0.890 local terms energy: -265.998073 where: bonds (distance) C4'-P energy: -55.874 bonds (distance) P-C4' energy: -52.362 flat angles C4'-P-C4' energy: -57.368 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -67.548 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1017.036626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.036626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.036626 (E_RNA) where: Base-Base interactions energy: -595.027 where: short stacking energy: -231.879 Base-Backbone interact. energy: 1.387 local terms energy: -243.396167 where: bonds (distance) C4'-P energy: -52.232 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -55.032 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -58.407 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1030.100816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.100816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.900816 (E_RNA) where: Base-Base interactions energy: -579.615 where: short stacking energy: -236.608 Base-Backbone interact. energy: -1.378 local terms energy: -270.907632 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -52.814 flat angles C4'-P-C4' energy: -56.020 flat angles P-C4'-P energy: -43.184 tors. eta vs tors. theta energy: -75.571 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -939.483233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.483233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.283233 (E_RNA) where: Base-Base interactions energy: -544.745 where: short stacking energy: -203.025 Base-Backbone interact. energy: -0.095 local terms energy: -216.442599 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -55.047 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -53.923 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -956.066282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.066282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.866282 (E_RNA) where: Base-Base interactions energy: -555.260 where: short stacking energy: -227.014 Base-Backbone interact. energy: -1.109 local terms energy: -221.496970 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -60.053 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -896.438647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.438647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.638647 (E_RNA) where: Base-Base interactions energy: -501.642 where: short stacking energy: -192.844 Base-Backbone interact. energy: -1.703 local terms energy: -220.293546 where: bonds (distance) C4'-P energy: -50.634 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -52.258 flat angles P-C4'-P energy: -38.820 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: -172.800 (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: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -874.942299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.942299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.542299 (E_RNA) where: Base-Base interactions energy: -509.089 where: short stacking energy: -188.928 Base-Backbone interact. energy: -1.216 local terms energy: -188.236734 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -45.432 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1121.300692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.300692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.300692 (E_RNA) where: Base-Base interactions energy: -659.496 where: short stacking energy: -272.906 Base-Backbone interact. energy: 0.702 local terms energy: -282.506082 where: bonds (distance) C4'-P energy: -48.715 bonds (distance) P-C4' energy: -51.333 flat angles C4'-P-C4' energy: -59.597 flat angles P-C4'-P energy: -42.625 tors. eta vs tors. theta energy: -80.235 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1090.237101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.237101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.037101 (E_RNA) where: Base-Base interactions energy: -635.563 where: short stacking energy: -252.081 Base-Backbone interact. energy: -0.818 local terms energy: -275.656229 where: bonds (distance) C4'-P energy: -54.533 bonds (distance) P-C4' energy: -55.001 flat angles C4'-P-C4' energy: -54.318 flat angles P-C4'-P energy: -41.931 tors. eta vs tors. theta energy: -69.874 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1085.560590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.560590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.160590 (E_RNA) where: Base-Base interactions energy: -634.542 where: short stacking energy: -239.252 Base-Backbone interact. energy: -1.149 local terms energy: -273.470333 where: bonds (distance) C4'-P energy: -53.631 bonds (distance) P-C4' energy: -58.316 flat angles C4'-P-C4' energy: -58.839 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -71.093 Dist. restrs. and SS energy: -176.400 (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: 400 Temperature: 1.050000 Total energy: -1020.017391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.017391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.617391 (E_RNA) where: Base-Base interactions energy: -592.329 where: short stacking energy: -253.081 Base-Backbone interact. energy: -0.246 local terms energy: -251.042450 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -50.113 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: -69.126 Dist. restrs. and SS energy: -176.400 (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: 400 Temperature: 1.100000 Total energy: -1055.660121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.660121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.460121 (E_RNA) where: Base-Base interactions energy: -596.715 where: short stacking energy: -239.523 Base-Backbone interact. energy: -0.494 local terms energy: -280.251106 where: bonds (distance) C4'-P energy: -50.286 bonds (distance) P-C4' energy: -50.400 flat angles C4'-P-C4' energy: -55.261 flat angles P-C4'-P energy: -40.460 tors. eta vs tors. theta energy: -83.844 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -996.607142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.607142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.207142 (E_RNA) where: Base-Base interactions energy: -586.276 where: short stacking energy: -213.616 Base-Backbone interact. energy: 4.797 local terms energy: -238.728608 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -57.968 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -56.322 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -981.874865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.874865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.474865 (E_RNA) where: Base-Base interactions energy: -564.089 where: short stacking energy: -217.481 Base-Backbone interact. energy: -0.990 local terms energy: -240.396202 where: bonds (distance) C4'-P energy: -56.320 bonds (distance) P-C4' energy: -45.995 flat angles C4'-P-C4' energy: -48.730 flat angles P-C4'-P energy: -37.070 tors. eta vs tors. theta energy: -52.281 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -935.008544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.008544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.208544 (E_RNA) where: Base-Base interactions energy: -518.064 where: short stacking energy: -202.260 Base-Backbone interact. energy: -0.560 local terms energy: -243.584981 where: bonds (distance) C4'-P energy: -58.221 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -48.685 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -61.705 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -883.200466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.200466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.600466 (E_RNA) where: Base-Base interactions energy: -487.993 where: short stacking energy: -175.988 Base-Backbone interact. energy: -0.645 local terms energy: -219.962642 where: bonds (distance) C4'-P energy: -42.796 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -50.555 flat angles P-C4'-P energy: -32.029 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: -174.600 (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: 400 Temperature: 1.350000 Total energy: -878.608435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.608435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.008435 (E_RNA) where: Base-Base interactions energy: -511.376 where: short stacking energy: -191.528 Base-Backbone interact. energy: 2.243 local terms energy: -194.875560 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -46.414 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -39.892 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1133.289255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.289255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.889255 (E_RNA) where: Base-Base interactions energy: -662.008 where: short stacking energy: -264.344 Base-Backbone interact. energy: -0.888 local terms energy: -293.993325 where: bonds (distance) C4'-P energy: -50.601 bonds (distance) P-C4' energy: -60.550 flat angles C4'-P-C4' energy: -59.226 flat angles P-C4'-P energy: -45.605 tors. eta vs tors. theta energy: -78.011 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1096.045692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.045692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.845692 (E_RNA) where: Base-Base interactions energy: -639.400 where: short stacking energy: -257.465 Base-Backbone interact. energy: -0.987 local terms energy: -277.459352 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -60.497 flat angles C4'-P-C4' energy: -57.927 flat angles P-C4'-P energy: -41.524 tors. eta vs tors. theta energy: -69.764 Dist. restrs. and SS energy: -178.200 (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: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1065.187949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.187949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.787949 (E_RNA) where: Base-Base interactions energy: -618.148 where: short stacking energy: -255.670 Base-Backbone interact. energy: -1.471 local terms energy: -269.168930 where: bonds (distance) C4'-P energy: -50.202 bonds (distance) P-C4' energy: -57.848 flat angles C4'-P-C4' energy: -57.757 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -69.488 Dist. restrs. and SS energy: -176.400 (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: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1087.780443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.780443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.380443 (E_RNA) where: Base-Base interactions energy: -627.741 where: short stacking energy: -249.390 Base-Backbone interact. energy: -0.446 local terms energy: -283.192955 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -51.356 flat angles C4'-P-C4' energy: -60.370 flat angles P-C4'-P energy: -47.291 tors. eta vs tors. theta energy: -78.415 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1021.431392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.431392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.831392 (E_RNA) where: Base-Base interactions energy: -587.403 where: short stacking energy: -248.306 Base-Backbone interact. energy: -1.028 local terms energy: -258.400200 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -47.676 flat angles C4'-P-C4' energy: -54.195 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -74.971 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1008.883586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.883586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.683586 (E_RNA) where: Base-Base interactions energy: -592.992 where: short stacking energy: -233.521 Base-Backbone interact. energy: -0.206 local terms energy: -237.485932 where: bonds (distance) C4'-P energy: -52.587 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -65.013 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -999.989183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.989183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.189183 (E_RNA) where: Base-Base interactions energy: -588.197 where: short stacking energy: -246.257 Base-Backbone interact. energy: -0.264 local terms energy: -238.728064 where: bonds (distance) C4'-P energy: -35.608 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -52.477 flat angles P-C4'-P energy: -39.587 tors. eta vs tors. theta energy: -67.513 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -949.732930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.732930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.332930 (E_RNA) where: Base-Base interactions energy: -554.086 where: short stacking energy: -222.208 Base-Backbone interact. energy: 5.062 local terms energy: -233.308398 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -44.457 flat angles C4'-P-C4' energy: -55.143 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -58.061 Dist. restrs. and SS energy: -167.400 (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: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -887.851533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.851533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.251533 (E_RNA) where: Base-Base interactions energy: -512.866 where: short stacking energy: -185.331 Base-Backbone interact. energy: 1.186 local terms energy: -201.571368 where: bonds (distance) C4'-P energy: -34.870 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -52.392 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -43.642 Dist. restrs. and SS energy: -174.600 (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: 401 Temperature: 1.350000 Total energy: -931.002293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.002293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.002293 (E_RNA) where: Base-Base interactions energy: -539.568 where: short stacking energy: -209.480 Base-Backbone interact. energy: -1.596 local terms energy: -218.838902 where: bonds (distance) C4'-P energy: -46.569 bonds (distance) P-C4' energy: -38.430 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -58.476 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1123.454017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.454017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.254017 (E_RNA) where: Base-Base interactions energy: -666.231 where: short stacking energy: -274.828 Base-Backbone interact. energy: -0.107 local terms energy: -278.915941 where: bonds (distance) C4'-P energy: -57.538 bonds (distance) P-C4' energy: -48.526 flat angles C4'-P-C4' energy: -55.154 flat angles P-C4'-P energy: -34.968 tors. eta vs tors. theta energy: -82.730 Dist. restrs. and SS energy: -178.200 (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: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1118.552974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.552974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.952974 (E_RNA) where: Base-Base interactions energy: -660.904 where: short stacking energy: -261.301 Base-Backbone interact. energy: -2.147 local terms energy: -280.902166 where: bonds (distance) C4'-P energy: -48.473 bonds (distance) P-C4' energy: -54.507 flat angles C4'-P-C4' energy: -58.441 flat angles P-C4'-P energy: -45.578 tors. eta vs tors. theta energy: -73.903 Dist. restrs. and SS energy: -174.600 (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: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1099.322602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.322602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.122602 (E_RNA) where: Base-Base interactions energy: -648.091 where: short stacking energy: -260.607 Base-Backbone interact. energy: 0.158 local terms energy: -273.189726 where: bonds (distance) C4'-P energy: -53.721 bonds (distance) P-C4' energy: -54.199 flat angles C4'-P-C4' energy: -56.332 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -74.947 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1059.169528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.169528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.969528 (E_RNA) where: Base-Base interactions energy: -608.749 where: short stacking energy: -244.313 Base-Backbone interact. energy: 2.684 local terms energy: -274.905327 where: bonds (distance) C4'-P energy: -51.256 bonds (distance) P-C4' energy: -58.780 flat angles C4'-P-C4' energy: -53.705 flat angles P-C4'-P energy: -40.277 tors. eta vs tors. theta energy: -70.888 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1028.088178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.088178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.488178 (E_RNA) where: Base-Base interactions energy: -607.934 where: short stacking energy: -250.721 Base-Backbone interact. energy: 3.172 local terms energy: -248.725788 where: bonds (distance) C4'-P energy: -42.193 bonds (distance) P-C4' energy: -50.928 flat angles C4'-P-C4' energy: -59.264 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -64.537 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -985.114428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.114428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.114428 (E_RNA) where: Base-Base interactions energy: -576.501 where: short stacking energy: -216.999 Base-Backbone interact. energy: -1.630 local terms energy: -226.983056 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -39.983 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -57.996 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -983.853294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.853294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.653294 (E_RNA) where: Base-Base interactions energy: -575.669 where: short stacking energy: -210.100 Base-Backbone interact. energy: -0.441 local terms energy: -229.543282 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -53.100 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -53.911 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -927.996191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.996191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.196191 (E_RNA) where: Base-Base interactions energy: -542.155 where: short stacking energy: -209.956 Base-Backbone interact. energy: 13.984 local terms energy: -227.025913 where: bonds (distance) C4'-P energy: -46.346 bonds (distance) P-C4' energy: -42.046 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -56.194 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -909.764574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.764574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.164574 (E_RNA) where: Base-Base interactions energy: -527.439 where: short stacking energy: -207.491 Base-Backbone interact. energy: 0.160 local terms energy: -207.885073 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: -174.600 (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: 402 Temperature: 1.350000 Total energy: -885.103182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.103182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.303182 (E_RNA) where: Base-Base interactions energy: -506.295 where: short stacking energy: -193.996 Base-Backbone interact. energy: -1.525 local terms energy: -204.482687 where: bonds (distance) C4'-P energy: -35.417 bonds (distance) P-C4' energy: -49.120 flat angles C4'-P-C4' energy: -44.790 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -54.778 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1139.657914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.657914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.657914 (E_RNA) where: Base-Base interactions energy: -660.628 where: short stacking energy: -258.817 Base-Backbone interact. energy: -1.733 local terms energy: -297.296730 where: bonds (distance) C4'-P energy: -57.923 bonds (distance) P-C4' energy: -55.248 flat angles C4'-P-C4' energy: -60.719 flat angles P-C4'-P energy: -44.772 tors. eta vs tors. theta energy: -78.635 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1114.444413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.444413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.244413 (E_RNA) where: Base-Base interactions energy: -669.410 where: short stacking energy: -265.984 Base-Backbone interact. energy: -0.390 local terms energy: -266.444515 where: bonds (distance) C4'-P energy: -53.431 bonds (distance) P-C4' energy: -56.017 flat angles C4'-P-C4' energy: -56.430 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -78.313 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1085.847758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.847758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.847758 (E_RNA) where: Base-Base interactions energy: -637.793 where: short stacking energy: -270.498 Base-Backbone interact. energy: 2.081 local terms energy: -270.136167 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -49.484 flat angles C4'-P-C4' energy: -53.737 flat angles P-C4'-P energy: -43.306 tors. eta vs tors. theta energy: -81.659 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1048.066580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.066580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.466580 (E_RNA) where: Base-Base interactions energy: -606.037 where: short stacking energy: -230.972 Base-Backbone interact. energy: -1.562 local terms energy: -265.867288 where: bonds (distance) C4'-P energy: -53.971 bonds (distance) P-C4' energy: -52.667 flat angles C4'-P-C4' energy: -54.028 flat angles P-C4'-P energy: -40.099 tors. eta vs tors. theta energy: -65.102 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1021.682985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.682985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.082985 (E_RNA) where: Base-Base interactions energy: -602.720 where: short stacking energy: -241.787 Base-Backbone interact. energy: -0.173 local terms energy: -244.190149 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -55.153 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -68.169 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -994.832021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.832021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.632021 (E_RNA) where: Base-Base interactions energy: -563.891 where: short stacking energy: -213.827 Base-Backbone interact. energy: -2.129 local terms energy: -250.612041 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -51.695 flat angles C4'-P-C4' energy: -55.730 flat angles P-C4'-P energy: -37.524 tors. eta vs tors. theta energy: -60.905 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -961.169300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.169300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.569300 (E_RNA) where: Base-Base interactions energy: -546.811 where: short stacking energy: -213.587 Base-Backbone interact. energy: -0.183 local terms energy: -239.575308 where: bonds (distance) C4'-P energy: -51.261 bonds (distance) P-C4' energy: -56.586 flat angles C4'-P-C4' energy: -49.095 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -966.751198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.751198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.551198 (E_RNA) where: Base-Base interactions energy: -544.594 where: short stacking energy: -202.318 Base-Backbone interact. energy: 0.061 local terms energy: -244.017763 where: bonds (distance) C4'-P energy: -54.817 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -45.959 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -63.337 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -911.351327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.351327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.951327 (E_RNA) where: Base-Base interactions energy: -510.246 where: short stacking energy: -190.763 Base-Backbone interact. energy: -0.997 local terms energy: -223.708898 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -48.332 flat angles C4'-P-C4' energy: -47.655 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: -176.400 (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: 403 Temperature: 1.350000 Total energy: -887.219451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.219451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.819451 (E_RNA) where: Base-Base interactions energy: -495.605 where: short stacking energy: -184.548 Base-Backbone interact. energy: -1.822 local terms energy: -213.392360 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -51.679 flat angles C4'-P-C4' energy: -46.181 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1135.670355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.670355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.470355 (E_RNA) where: Base-Base interactions energy: -667.177 where: short stacking energy: -272.208 Base-Backbone interact. energy: -1.619 local terms energy: -288.673743 where: bonds (distance) C4'-P energy: -55.695 bonds (distance) P-C4' energy: -51.491 flat angles C4'-P-C4' energy: -65.343 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -79.323 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1111.138245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.138245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.138245 (E_RNA) where: Base-Base interactions energy: -646.607 where: short stacking energy: -257.658 Base-Backbone interact. energy: -1.938 local terms energy: -282.593573 where: bonds (distance) C4'-P energy: -52.636 bonds (distance) P-C4' energy: -59.992 flat angles C4'-P-C4' energy: -54.874 flat angles P-C4'-P energy: -40.074 tors. eta vs tors. theta energy: -75.019 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1075.454166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.454166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.654166 (E_RNA) where: Base-Base interactions energy: -633.791 where: short stacking energy: -266.072 Base-Backbone interact. energy: -0.343 local terms energy: -268.519899 where: bonds (distance) C4'-P energy: -43.741 bonds (distance) P-C4' energy: -54.315 flat angles C4'-P-C4' energy: -55.092 flat angles P-C4'-P energy: -38.022 tors. eta vs tors. theta energy: -77.350 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1042.810543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.810543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.810543 (E_RNA) where: Base-Base interactions energy: -603.373 where: short stacking energy: -242.238 Base-Backbone interact. energy: -0.619 local terms energy: -258.818484 where: bonds (distance) C4'-P energy: -48.955 bonds (distance) P-C4' energy: -46.592 flat angles C4'-P-C4' energy: -57.795 flat angles P-C4'-P energy: -39.484 tors. eta vs tors. theta energy: -65.994 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1056.165061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.165061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.965061 (E_RNA) where: Base-Base interactions energy: -620.709 where: short stacking energy: -262.125 Base-Backbone interact. energy: -0.107 local terms energy: -257.148558 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -56.972 flat angles P-C4'-P energy: -38.107 tors. eta vs tors. theta energy: -72.387 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1001.574250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.574250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.174250 (E_RNA) where: Base-Base interactions energy: -571.276 where: short stacking energy: -233.115 Base-Backbone interact. energy: -0.532 local terms energy: -253.366056 where: bonds (distance) C4'-P energy: -52.296 bonds (distance) P-C4' energy: -51.998 flat angles C4'-P-C4' energy: -49.265 flat angles P-C4'-P energy: -39.702 tors. eta vs tors. theta energy: -60.105 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -979.501548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.501548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.301548 (E_RNA) where: Base-Base interactions energy: -563.549 where: short stacking energy: -207.695 Base-Backbone interact. energy: 1.552 local terms energy: -239.304636 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -56.841 flat angles C4'-P-C4' energy: -53.611 flat angles P-C4'-P energy: -37.057 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -972.454520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.454520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.054520 (E_RNA) where: Base-Base interactions energy: -561.380 where: short stacking energy: -215.725 Base-Backbone interact. energy: -0.738 local terms energy: -233.937196 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -58.946 flat angles P-C4'-P energy: -32.029 tors. eta vs tors. theta energy: -61.297 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -903.500117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.500117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.700117 (E_RNA) where: Base-Base interactions energy: -515.602 where: short stacking energy: -186.723 Base-Backbone interact. energy: -0.764 local terms energy: -214.334823 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -45.300 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -52.288 Dist. restrs. and SS energy: -172.800 (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: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -913.195221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.195221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.395221 (E_RNA) where: Base-Base interactions energy: -520.761 where: short stacking energy: -207.216 Base-Backbone interact. energy: -1.960 local terms energy: -217.675155 where: bonds (distance) C4'-P energy: -52.520 bonds (distance) P-C4' energy: -36.167 flat angles C4'-P-C4' energy: -48.260 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1137.868646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.868646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.868646 (E_RNA) where: Base-Base interactions energy: -671.475 where: short stacking energy: -266.306 Base-Backbone interact. energy: -1.339 local terms energy: -285.054731 where: bonds (distance) C4'-P energy: -62.700 bonds (distance) P-C4' energy: -51.672 flat angles C4'-P-C4' energy: -57.289 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -75.678 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1117.540314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.540314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.540314 (E_RNA) where: Base-Base interactions energy: -652.771 where: short stacking energy: -267.487 Base-Backbone interact. energy: -0.876 local terms energy: -283.893798 where: bonds (distance) C4'-P energy: -50.431 bonds (distance) P-C4' energy: -55.030 flat angles C4'-P-C4' energy: -63.404 flat angles P-C4'-P energy: -37.509 tors. eta vs tors. theta energy: -77.520 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1071.544107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.544107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.344107 (E_RNA) where: Base-Base interactions energy: -622.301 where: short stacking energy: -253.134 Base-Backbone interact. energy: -0.591 local terms energy: -270.451875 where: bonds (distance) C4'-P energy: -53.123 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -57.956 flat angles P-C4'-P energy: -42.258 tors. eta vs tors. theta energy: -71.323 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1080.129028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.129028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.729028 (E_RNA) where: Base-Base interactions energy: -631.535 where: short stacking energy: -249.432 Base-Backbone interact. energy: 0.131 local terms energy: -272.324796 where: bonds (distance) C4'-P energy: -53.847 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -58.247 flat angles P-C4'-P energy: -42.722 tors. eta vs tors. theta energy: -68.801 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1043.902675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.902675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.702675 (E_RNA) where: Base-Base interactions energy: -614.250 where: short stacking energy: -235.866 Base-Backbone interact. energy: -1.179 local terms energy: -250.273268 where: bonds (distance) C4'-P energy: -42.562 bonds (distance) P-C4' energy: -56.241 flat angles C4'-P-C4' energy: -58.982 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -62.156 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -974.423500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.423500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.423500 (E_RNA) where: Base-Base interactions energy: -558.036 where: short stacking energy: -214.430 Base-Backbone interact. energy: 0.545 local terms energy: -236.932690 where: bonds (distance) C4'-P energy: -52.091 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -55.877 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -992.768762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.768762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.368762 (E_RNA) where: Base-Base interactions energy: -566.149 where: short stacking energy: -228.748 Base-Backbone interact. energy: 0.495 local terms energy: -250.714712 where: bonds (distance) C4'-P energy: -50.918 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -52.767 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -67.654 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -978.813510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.813510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.813510 (E_RNA) where: Base-Base interactions energy: -555.854 where: short stacking energy: -204.777 Base-Backbone interact. energy: 2.255 local terms energy: -254.214842 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -59.138 flat angles C4'-P-C4' energy: -49.210 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -65.650 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -897.233818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.233818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.833818 (E_RNA) where: Base-Base interactions energy: -512.098 where: short stacking energy: -180.756 Base-Backbone interact. energy: -1.219 local terms energy: -207.517007 where: bonds (distance) C4'-P energy: -48.160 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -50.037 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: -176.400 (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: 405 Temperature: 1.350000 Total energy: -904.614540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.614540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.614540 (E_RNA) where: Base-Base interactions energy: -515.443 where: short stacking energy: -178.182 Base-Backbone interact. energy: -0.869 local terms energy: -217.302548 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -59.652 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -51.902 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1138.125475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.125475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.125475 (E_RNA) where: Base-Base interactions energy: -659.024 where: short stacking energy: -277.717 Base-Backbone interact. energy: -1.407 local terms energy: -297.694596 where: bonds (distance) C4'-P energy: -55.603 bonds (distance) P-C4' energy: -57.715 flat angles C4'-P-C4' energy: -66.999 flat angles P-C4'-P energy: -38.674 tors. eta vs tors. theta energy: -78.703 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1126.651373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.651373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.451373 (E_RNA) where: Base-Base interactions energy: -661.136 where: short stacking energy: -263.060 Base-Backbone interact. energy: 0.438 local terms energy: -287.753035 where: bonds (distance) C4'-P energy: -57.227 bonds (distance) P-C4' energy: -56.996 flat angles C4'-P-C4' energy: -66.274 flat angles P-C4'-P energy: -37.232 tors. eta vs tors. theta energy: -70.024 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1064.419997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.419997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.219997 (E_RNA) where: Base-Base interactions energy: -620.953 where: short stacking energy: -243.524 Base-Backbone interact. energy: -0.973 local terms energy: -264.294317 where: bonds (distance) C4'-P energy: -51.019 bonds (distance) P-C4' energy: -48.969 flat angles C4'-P-C4' energy: -55.423 flat angles P-C4'-P energy: -41.015 tors. eta vs tors. theta energy: -67.867 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1056.238051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.238051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.238051 (E_RNA) where: Base-Base interactions energy: -620.879 where: short stacking energy: -239.085 Base-Backbone interact. energy: -1.676 local terms energy: -253.682733 where: bonds (distance) C4'-P energy: -47.779 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -49.175 flat angles P-C4'-P energy: -42.109 tors. eta vs tors. theta energy: -68.402 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1009.778761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.778761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.578761 (E_RNA) where: Base-Base interactions energy: -586.768 where: short stacking energy: -234.235 Base-Backbone interact. energy: 0.408 local terms energy: -245.218773 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -39.404 tors. eta vs tors. theta energy: -72.036 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -977.179987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.179987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.779987 (E_RNA) where: Base-Base interactions energy: -562.301 where: short stacking energy: -205.728 Base-Backbone interact. energy: -1.824 local terms energy: -236.654482 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -48.057 flat angles C4'-P-C4' energy: -58.802 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -56.380 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1014.179890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.179890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.579890 (E_RNA) where: Base-Base interactions energy: -599.870 where: short stacking energy: -226.647 Base-Backbone interact. energy: -0.084 local terms energy: -239.625231 where: bonds (distance) C4'-P energy: -45.822 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -50.249 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -66.295 Dist. restrs. and SS energy: -174.600 (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: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -975.429912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.429912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.229912 (E_RNA) where: Base-Base interactions energy: -554.392 where: short stacking energy: -214.119 Base-Backbone interact. energy: -1.193 local terms energy: -241.644981 where: bonds (distance) C4'-P energy: -48.348 bonds (distance) P-C4' energy: -38.388 flat angles C4'-P-C4' energy: -59.209 flat angles P-C4'-P energy: -38.108 tors. eta vs tors. theta energy: -57.592 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -936.371389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.371389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.971389 (E_RNA) where: Base-Base interactions energy: -552.050 where: short stacking energy: -204.109 Base-Backbone interact. energy: -0.660 local terms energy: -207.261062 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -47.369 flat angles C4'-P-C4' energy: -44.686 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: -176.400 (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: 406 Temperature: 1.350000 Total energy: -873.692556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.692556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.492556 (E_RNA) where: Base-Base interactions energy: -488.438 where: short stacking energy: -182.233 Base-Backbone interact. energy: -2.166 local terms energy: -213.888591 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -47.563 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -54.367 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1127.331460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.331460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.931460 (E_RNA) where: Base-Base interactions energy: -662.134 where: short stacking energy: -269.507 Base-Backbone interact. energy: -0.525 local terms energy: -288.272622 where: bonds (distance) C4'-P energy: -49.664 bonds (distance) P-C4' energy: -53.970 flat angles C4'-P-C4' energy: -60.959 flat angles P-C4'-P energy: -42.097 tors. eta vs tors. theta energy: -81.583 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1117.653838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.653838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.653838 (E_RNA) where: Base-Base interactions energy: -652.548 where: short stacking energy: -257.168 Base-Backbone interact. energy: -2.862 local terms energy: -282.243552 where: bonds (distance) C4'-P energy: -52.625 bonds (distance) P-C4' energy: -57.740 flat angles C4'-P-C4' energy: -56.451 flat angles P-C4'-P energy: -37.057 tors. eta vs tors. theta energy: -78.370 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1069.762290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.762290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.762290 (E_RNA) where: Base-Base interactions energy: -624.872 where: short stacking energy: -260.431 Base-Backbone interact. energy: 0.875 local terms energy: -265.764993 where: bonds (distance) C4'-P energy: -52.820 bonds (distance) P-C4' energy: -53.481 flat angles C4'-P-C4' energy: -56.556 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -71.343 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1032.067934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.067934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.867934 (E_RNA) where: Base-Base interactions energy: -603.038 where: short stacking energy: -246.080 Base-Backbone interact. energy: 0.387 local terms energy: -251.216575 where: bonds (distance) C4'-P energy: -47.737 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -57.292 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -71.707 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1039.916732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.916732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.316732 (E_RNA) where: Base-Base interactions energy: -610.968 where: short stacking energy: -249.208 Base-Backbone interact. energy: -1.569 local terms energy: -252.779701 where: bonds (distance) C4'-P energy: -54.986 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -52.829 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -70.115 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1008.293274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.293274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.693274 (E_RNA) where: Base-Base interactions energy: -590.201 where: short stacking energy: -230.136 Base-Backbone interact. energy: -1.147 local terms energy: -242.344535 where: bonds (distance) C4'-P energy: -40.728 bonds (distance) P-C4' energy: -52.488 flat angles C4'-P-C4' energy: -48.785 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -70.136 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -955.626704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.626704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.026704 (E_RNA) where: Base-Base interactions energy: -538.558 where: short stacking energy: -214.285 Base-Backbone interact. energy: 1.280 local terms energy: -243.749157 where: bonds (distance) C4'-P energy: -43.706 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -51.356 flat angles P-C4'-P energy: -34.478 tors. eta vs tors. theta energy: -64.406 Dist. restrs. and SS energy: -174.600 (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: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -944.274425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.274425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.474425 (E_RNA) where: Base-Base interactions energy: -549.852 where: short stacking energy: -221.620 Base-Backbone interact. energy: -1.340 local terms energy: -220.282736 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -42.621 flat angles C4'-P-C4' energy: -39.435 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -62.940 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -916.634280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.634280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.234280 (E_RNA) where: Base-Base interactions energy: -518.520 where: short stacking energy: -188.389 Base-Backbone interact. energy: -3.172 local terms energy: -218.541622 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -57.862 flat angles P-C4'-P energy: -30.228 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: -176.400 (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: 407 Temperature: 1.350000 Total energy: -902.591455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.591455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.391455 (E_RNA) where: Base-Base interactions energy: -495.950 where: short stacking energy: -187.526 Base-Backbone interact. energy: -0.236 local terms energy: -237.205538 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -54.800 flat angles C4'-P-C4' energy: -53.083 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -53.328 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1125.254590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.254590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.854590 (E_RNA) where: Base-Base interactions energy: -645.230 where: short stacking energy: -270.301 Base-Backbone interact. energy: -0.436 local terms energy: -303.188546 where: bonds (distance) C4'-P energy: -54.674 bonds (distance) P-C4' energy: -54.436 flat angles C4'-P-C4' energy: -65.577 flat angles P-C4'-P energy: -47.055 tors. eta vs tors. theta energy: -81.447 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1118.580972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.580972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.580972 (E_RNA) where: Base-Base interactions energy: -648.605 where: short stacking energy: -262.782 Base-Backbone interact. energy: 1.326 local terms energy: -291.302487 where: bonds (distance) C4'-P energy: -47.348 bonds (distance) P-C4' energy: -57.882 flat angles C4'-P-C4' energy: -61.066 flat angles P-C4'-P energy: -47.343 tors. eta vs tors. theta energy: -77.663 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1069.912299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.912299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.912299 (E_RNA) where: Base-Base interactions energy: -612.613 where: short stacking energy: -251.456 Base-Backbone interact. energy: -1.190 local terms energy: -276.109156 where: bonds (distance) C4'-P energy: -53.003 bonds (distance) P-C4' energy: -54.770 flat angles C4'-P-C4' energy: -61.759 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -72.357 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1045.114637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.114637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.514637 (E_RNA) where: Base-Base interactions energy: -598.728 where: short stacking energy: -227.765 Base-Backbone interact. energy: -1.127 local terms energy: -270.659227 where: bonds (distance) C4'-P energy: -58.195 bonds (distance) P-C4' energy: -54.345 flat angles C4'-P-C4' energy: -54.132 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -72.521 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1047.863966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.863966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.663966 (E_RNA) where: Base-Base interactions energy: -612.755 where: short stacking energy: -245.989 Base-Backbone interact. energy: 0.081 local terms energy: -256.990308 where: bonds (distance) C4'-P energy: -49.733 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -57.579 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -71.353 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1038.755295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.755295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.555295 (E_RNA) where: Base-Base interactions energy: -617.141 where: short stacking energy: -239.718 Base-Backbone interact. energy: -1.336 local terms energy: -242.078499 where: bonds (distance) C4'-P energy: -46.289 bonds (distance) P-C4' energy: -50.337 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -36.116 tors. eta vs tors. theta energy: -64.480 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -969.791941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.791941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.991941 (E_RNA) where: Base-Base interactions energy: -560.889 where: short stacking energy: -223.207 Base-Backbone interact. energy: -0.532 local terms energy: -235.570684 where: bonds (distance) C4'-P energy: -41.300 bonds (distance) P-C4' energy: -49.133 flat angles C4'-P-C4' energy: -53.459 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -55.523 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -962.304352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.304352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.704352 (E_RNA) where: Base-Base interactions energy: -558.566 where: short stacking energy: -219.436 Base-Backbone interact. energy: -1.720 local terms energy: -227.418314 where: bonds (distance) C4'-P energy: -48.380 bonds (distance) P-C4' energy: -52.665 flat angles C4'-P-C4' energy: -43.908 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -59.423 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -901.425697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.425697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.025697 (E_RNA) where: Base-Base interactions energy: -497.208 where: short stacking energy: -179.848 Base-Backbone interact. energy: -1.594 local terms energy: -226.223502 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -49.241 flat angles P-C4'-P energy: -37.990 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: -176.400 (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: 408 Temperature: 1.350000 Total energy: -880.820633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.820633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.020633 (E_RNA) where: Base-Base interactions energy: -483.205 where: short stacking energy: -185.693 Base-Backbone interact. energy: -0.036 local terms energy: -224.779833 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -50.331 flat angles C4'-P-C4' energy: -48.941 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1132.013776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.013776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.813776 (E_RNA) where: Base-Base interactions energy: -662.281 where: short stacking energy: -272.229 Base-Backbone interact. energy: -2.192 local terms energy: -289.341512 where: bonds (distance) C4'-P energy: -46.484 bonds (distance) P-C4' energy: -58.720 flat angles C4'-P-C4' energy: -64.700 flat angles P-C4'-P energy: -41.984 tors. eta vs tors. theta energy: -77.454 Dist. restrs. and SS energy: -178.200 (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: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1114.452865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.452865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.452865 (E_RNA) where: Base-Base interactions energy: -651.988 where: short stacking energy: -256.515 Base-Backbone interact. energy: -0.952 local terms energy: -281.512470 where: bonds (distance) C4'-P energy: -56.580 bonds (distance) P-C4' energy: -52.669 flat angles C4'-P-C4' energy: -51.293 flat angles P-C4'-P energy: -40.290 tors. eta vs tors. theta energy: -80.680 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1043.190815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.190815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.590815 (E_RNA) where: Base-Base interactions energy: -590.919 where: short stacking energy: -249.969 Base-Backbone interact. energy: 0.369 local terms energy: -278.040105 where: bonds (distance) C4'-P energy: -54.992 bonds (distance) P-C4' energy: -53.783 flat angles C4'-P-C4' energy: -57.272 flat angles P-C4'-P energy: -36.805 tors. eta vs tors. theta energy: -75.188 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1061.906363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.906363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.506363 (E_RNA) where: Base-Base interactions energy: -606.847 where: short stacking energy: -251.977 Base-Backbone interact. energy: -0.344 local terms energy: -278.315475 where: bonds (distance) C4'-P energy: -58.433 bonds (distance) P-C4' energy: -55.368 flat angles C4'-P-C4' energy: -63.732 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -70.829 Dist. restrs. and SS energy: -176.400 (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: 409 Temperature: 1.100000 Total energy: -1042.137717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.137717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.137717 (E_RNA) where: Base-Base interactions energy: -601.613 where: short stacking energy: -249.977 Base-Backbone interact. energy: 2.126 local terms energy: -262.650842 where: bonds (distance) C4'-P energy: -48.938 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -58.807 flat angles P-C4'-P energy: -36.196 tors. eta vs tors. theta energy: -73.528 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -976.976400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.976400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.576400 (E_RNA) where: Base-Base interactions energy: -567.793 where: short stacking energy: -230.693 Base-Backbone interact. energy: -0.994 local terms energy: -231.789387 where: bonds (distance) C4'-P energy: -51.054 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -57.692 flat angles P-C4'-P energy: -35.000 tors. eta vs tors. theta energy: -59.088 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -994.711665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.711665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.311665 (E_RNA) where: Base-Base interactions energy: -571.130 where: short stacking energy: -222.853 Base-Backbone interact. energy: -0.091 local terms energy: -247.090401 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -55.096 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -37.615 tors. eta vs tors. theta energy: -65.534 Dist. restrs. and SS energy: -176.400 (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: 409 Temperature: 1.250000 Total energy: -929.291561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.291561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.091561 (E_RNA) where: Base-Base interactions energy: -511.333 where: short stacking energy: -188.705 Base-Backbone interact. energy: 2.178 local terms energy: -241.936498 where: bonds (distance) C4'-P energy: -47.213 bonds (distance) P-C4' energy: -51.289 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -40.470 tors. eta vs tors. theta energy: -53.332 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -922.094539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.094539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.694539 (E_RNA) where: Base-Base interactions energy: -531.634 where: short stacking energy: -202.246 Base-Backbone interact. energy: 0.093 local terms energy: -214.153426 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -52.542 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: -176.400 (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: 409 Temperature: 1.350000 Total energy: -883.011522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.011522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.611522 (E_RNA) where: Base-Base interactions energy: -494.741 where: short stacking energy: -182.178 Base-Backbone interact. energy: 0.159 local terms energy: -212.029345 where: bonds (distance) C4'-P energy: -55.661 bonds (distance) P-C4' energy: -39.448 flat angles C4'-P-C4' energy: -38.323 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -52.580 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1144.280136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.280136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.880136 (E_RNA) where: Base-Base interactions energy: -675.599 where: short stacking energy: -268.698 Base-Backbone interact. energy: -0.391 local terms energy: -291.890156 where: bonds (distance) C4'-P energy: -56.667 bonds (distance) P-C4' energy: -55.913 flat angles C4'-P-C4' energy: -59.587 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -86.336 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1115.375893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.375893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.175893 (E_RNA) where: Base-Base interactions energy: -649.034 where: short stacking energy: -276.773 Base-Backbone interact. energy: -0.494 local terms energy: -287.648076 where: bonds (distance) C4'-P energy: -56.712 bonds (distance) P-C4' energy: -54.451 flat angles C4'-P-C4' energy: -56.020 flat angles P-C4'-P energy: -39.951 tors. eta vs tors. theta energy: -80.515 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1082.276213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.276213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.076213 (E_RNA) where: Base-Base interactions energy: -627.899 where: short stacking energy: -259.791 Base-Backbone interact. energy: -1.049 local terms energy: -275.128201 where: bonds (distance) C4'-P energy: -47.698 bonds (distance) P-C4' energy: -56.568 flat angles C4'-P-C4' energy: -55.902 flat angles P-C4'-P energy: -44.426 tors. eta vs tors. theta energy: -70.535 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1061.967885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.967885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.967885 (E_RNA) where: Base-Base interactions energy: -608.630 where: short stacking energy: -245.546 Base-Backbone interact. energy: 0.190 local terms energy: -273.528709 where: bonds (distance) C4'-P energy: -54.435 bonds (distance) P-C4' energy: -48.986 flat angles C4'-P-C4' energy: -58.127 flat angles P-C4'-P energy: -37.529 tors. eta vs tors. theta energy: -74.452 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1002.190053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.190053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.790053 (E_RNA) where: Base-Base interactions energy: -562.997 where: short stacking energy: -235.084 Base-Backbone interact. energy: -0.785 local terms energy: -262.008926 where: bonds (distance) C4'-P energy: -48.625 bonds (distance) P-C4' energy: -53.362 flat angles C4'-P-C4' energy: -56.031 flat angles P-C4'-P energy: -36.303 tors. eta vs tors. theta energy: -67.688 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1020.180277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.180277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.580277 (E_RNA) where: Base-Base interactions energy: -591.087 where: short stacking energy: -254.951 Base-Backbone interact. energy: -0.583 local terms energy: -253.910270 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -59.358 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -78.448 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -987.575639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.575639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.175639 (E_RNA) where: Base-Base interactions energy: -563.992 where: short stacking energy: -208.697 Base-Backbone interact. energy: -0.777 local terms energy: -246.405764 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -57.376 flat angles C4'-P-C4' energy: -48.689 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -62.755 Dist. restrs. and SS energy: -176.400 (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: 410 Temperature: 1.250000 Total energy: -928.891952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.891952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.491952 (E_RNA) where: Base-Base interactions energy: -535.928 where: short stacking energy: -198.556 Base-Backbone interact. energy: 1.909 local terms energy: -218.472254 where: bonds (distance) C4'-P energy: -52.526 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -38.145 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -51.825 Dist. restrs. and SS energy: -176.400 (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: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -898.923090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.923090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.723090 (E_RNA) where: Base-Base interactions energy: -512.201 where: short stacking energy: -200.900 Base-Backbone interact. energy: -0.546 local terms energy: -207.976485 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -48.126 flat angles C4'-P-C4' energy: -43.369 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -909.132366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.132366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.732366 (E_RNA) where: Base-Base interactions energy: -525.574 where: short stacking energy: -201.993 Base-Backbone interact. energy: 0.676 local terms energy: -207.834565 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -45.518 flat angles P-C4'-P energy: -36.060 tors. eta vs tors. theta energy: -59.346 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1145.297418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.297418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.897418 (E_RNA) where: Base-Base interactions energy: -680.127 where: short stacking energy: -285.882 Base-Backbone interact. energy: -1.349 local terms energy: -287.421539 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -53.448 flat angles C4'-P-C4' energy: -69.153 flat angles P-C4'-P energy: -40.491 tors. eta vs tors. theta energy: -80.593 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1091.827707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.827707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.827707 (E_RNA) where: Base-Base interactions energy: -637.781 where: short stacking energy: -261.908 Base-Backbone interact. energy: -0.804 local terms energy: -273.242860 where: bonds (distance) C4'-P energy: -50.904 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -57.021 flat angles P-C4'-P energy: -41.456 tors. eta vs tors. theta energy: -78.835 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1087.691500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.691500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.491500 (E_RNA) where: Base-Base interactions energy: -625.083 where: short stacking energy: -261.686 Base-Backbone interact. energy: -1.524 local terms energy: -282.883586 where: bonds (distance) C4'-P energy: -55.909 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -56.386 flat angles P-C4'-P energy: -45.730 tors. eta vs tors. theta energy: -75.745 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1060.750592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.750592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.550592 (E_RNA) where: Base-Base interactions energy: -608.923 where: short stacking energy: -247.546 Base-Backbone interact. energy: -0.963 local terms energy: -272.665073 where: bonds (distance) C4'-P energy: -49.038 bonds (distance) P-C4' energy: -49.396 flat angles C4'-P-C4' energy: -64.613 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -74.688 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1013.501273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.501273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.301273 (E_RNA) where: Base-Base interactions energy: -574.938 where: short stacking energy: -223.271 Base-Backbone interact. energy: -1.219 local terms energy: -259.143548 where: bonds (distance) C4'-P energy: -55.984 bonds (distance) P-C4' energy: -56.310 flat angles C4'-P-C4' energy: -60.859 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -64.354 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1043.852012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.852012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.452012 (E_RNA) where: Base-Base interactions energy: -594.082 where: short stacking energy: -252.401 Base-Backbone interact. energy: -0.861 local terms energy: -272.508690 where: bonds (distance) C4'-P energy: -39.954 bonds (distance) P-C4' energy: -50.368 flat angles C4'-P-C4' energy: -57.712 flat angles P-C4'-P energy: -52.251 tors. eta vs tors. theta energy: -72.223 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -995.069546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.069546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.069546 (E_RNA) where: Base-Base interactions energy: -578.647 where: short stacking energy: -233.366 Base-Backbone interact. energy: -0.565 local terms energy: -235.856963 where: bonds (distance) C4'-P energy: -41.541 bonds (distance) P-C4' energy: -45.069 flat angles C4'-P-C4' energy: -54.447 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -63.280 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -924.573828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.573828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.573828 (E_RNA) where: Base-Base interactions energy: -541.711 where: short stacking energy: -188.344 Base-Backbone interact. energy: -0.185 local terms energy: -202.677961 where: bonds (distance) C4'-P energy: -34.965 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -925.670260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.670260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.670260 (E_RNA) where: Base-Base interactions energy: -514.787 where: short stacking energy: -202.634 Base-Backbone interact. energy: -1.236 local terms energy: -229.647002 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -56.807 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -60.617 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -875.317047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.317047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.317047 (E_RNA) where: Base-Base interactions energy: -483.368 where: short stacking energy: -175.102 Base-Backbone interact. energy: -0.832 local terms energy: -220.116887 where: bonds (distance) C4'-P energy: -42.654 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -48.061 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1159.073506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.073506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.673506 (E_RNA) where: Base-Base interactions energy: -678.386 where: short stacking energy: -281.455 Base-Backbone interact. energy: -0.889 local terms energy: -303.398977 where: bonds (distance) C4'-P energy: -58.352 bonds (distance) P-C4' energy: -55.678 flat angles C4'-P-C4' energy: -66.381 flat angles P-C4'-P energy: -42.017 tors. eta vs tors. theta energy: -80.971 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1106.289051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.289051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.289051 (E_RNA) where: Base-Base interactions energy: -658.810 where: short stacking energy: -263.943 Base-Backbone interact. energy: -0.321 local terms energy: -267.158380 where: bonds (distance) C4'-P energy: -45.699 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -57.919 flat angles P-C4'-P energy: -40.344 tors. eta vs tors. theta energy: -79.701 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1083.962483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.962483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.962483 (E_RNA) where: Base-Base interactions energy: -634.398 where: short stacking energy: -258.549 Base-Backbone interact. energy: 0.284 local terms energy: -269.848209 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -61.369 flat angles P-C4'-P energy: -38.602 tors. eta vs tors. theta energy: -76.596 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1050.528763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.528763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.128763 (E_RNA) where: Base-Base interactions energy: -614.009 where: short stacking energy: -241.358 Base-Backbone interact. energy: 0.076 local terms energy: -260.196031 where: bonds (distance) C4'-P energy: -49.946 bonds (distance) P-C4' energy: -53.598 flat angles C4'-P-C4' energy: -57.062 flat angles P-C4'-P energy: -38.440 tors. eta vs tors. theta energy: -61.150 Dist. restrs. and SS energy: -176.400 (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: 412 Temperature: 1.100000 Total energy: -1031.138010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.138010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.138010 (E_RNA) where: Base-Base interactions energy: -586.683 where: short stacking energy: -232.205 Base-Backbone interact. energy: 0.645 local terms energy: -265.099630 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -54.454 flat angles C4'-P-C4' energy: -59.415 flat angles P-C4'-P energy: -41.213 tors. eta vs tors. theta energy: -64.786 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1007.433712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.433712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.033712 (E_RNA) where: Base-Base interactions energy: -580.331 where: short stacking energy: -226.363 Base-Backbone interact. energy: 5.351 local terms energy: -256.054051 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -52.686 flat angles C4'-P-C4' energy: -49.879 flat angles P-C4'-P energy: -43.906 tors. eta vs tors. theta energy: -66.174 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -985.821131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.821131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.221131 (E_RNA) where: Base-Base interactions energy: -558.198 where: short stacking energy: -213.377 Base-Backbone interact. energy: -1.281 local terms energy: -251.742402 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -58.046 flat angles C4'-P-C4' energy: -51.077 flat angles P-C4'-P energy: -38.898 tors. eta vs tors. theta energy: -57.607 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -939.494993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.494993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.094993 (E_RNA) where: Base-Base interactions energy: -535.168 where: short stacking energy: -191.108 Base-Backbone interact. energy: -1.493 local terms energy: -226.433972 where: bonds (distance) C4'-P energy: -47.638 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -54.730 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -889.910548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.910548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.710548 (E_RNA) where: Base-Base interactions energy: -484.241 where: short stacking energy: -181.352 Base-Backbone interact. energy: -0.778 local terms energy: -226.691498 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -38.034 tors. eta vs tors. theta energy: -54.512 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -914.841358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.841358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.041358 (E_RNA) where: Base-Base interactions energy: -523.169 where: short stacking energy: -207.397 Base-Backbone interact. energy: -0.823 local terms energy: -218.049551 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -49.733 flat angles P-C4'-P energy: -42.919 tors. eta vs tors. theta energy: -57.130 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1149.797857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.797857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.597857 (E_RNA) where: Base-Base interactions energy: -681.772 where: short stacking energy: -286.442 Base-Backbone interact. energy: -0.181 local terms energy: -289.644066 where: bonds (distance) C4'-P energy: -50.493 bonds (distance) P-C4' energy: -55.724 flat angles C4'-P-C4' energy: -69.227 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -79.042 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1082.332517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.332517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.332517 (E_RNA) where: Base-Base interactions energy: -618.823 where: short stacking energy: -249.886 Base-Backbone interact. energy: -1.591 local terms energy: -281.919301 where: bonds (distance) C4'-P energy: -56.982 bonds (distance) P-C4' energy: -64.606 flat angles C4'-P-C4' energy: -58.869 flat angles P-C4'-P energy: -39.811 tors. eta vs tors. theta energy: -61.651 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1084.222161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.222161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.022161 (E_RNA) where: Base-Base interactions energy: -638.804 where: short stacking energy: -250.110 Base-Backbone interact. energy: -0.592 local terms energy: -266.626033 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -48.260 flat angles C4'-P-C4' energy: -58.685 flat angles P-C4'-P energy: -37.431 tors. eta vs tors. theta energy: -75.788 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1056.833831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.833831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.233831 (E_RNA) where: Base-Base interactions energy: -630.042 where: short stacking energy: -251.622 Base-Backbone interact. energy: 1.078 local terms energy: -253.270325 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -56.260 flat angles P-C4'-P energy: -41.949 tors. eta vs tors. theta energy: -72.585 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1030.180927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.180927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.980927 (E_RNA) where: Base-Base interactions energy: -585.185 where: short stacking energy: -242.699 Base-Backbone interact. energy: -0.382 local terms energy: -266.413208 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -55.768 flat angles P-C4'-P energy: -39.926 tors. eta vs tors. theta energy: -75.061 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -996.122996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.122996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.722996 (E_RNA) where: Base-Base interactions energy: -566.626 where: short stacking energy: -224.385 Base-Backbone interact. energy: -1.794 local terms energy: -251.302553 where: bonds (distance) C4'-P energy: -51.192 bonds (distance) P-C4' energy: -48.798 flat angles C4'-P-C4' energy: -52.965 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -67.585 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -994.181209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.181209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.781209 (E_RNA) where: Base-Base interactions energy: -572.120 where: short stacking energy: -220.060 Base-Backbone interact. energy: 0.092 local terms energy: -245.753030 where: bonds (distance) C4'-P energy: -51.769 bonds (distance) P-C4' energy: -49.942 flat angles C4'-P-C4' energy: -53.498 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -65.416 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -944.284666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.284666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.284666 (E_RNA) where: Base-Base interactions energy: -545.369 where: short stacking energy: -226.030 Base-Backbone interact. energy: -0.920 local terms energy: -226.996145 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -43.790 flat angles P-C4'-P energy: -37.530 tors. eta vs tors. theta energy: -59.982 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -901.106529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.106529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.906529 (E_RNA) where: Base-Base interactions energy: -504.062 where: short stacking energy: -181.126 Base-Backbone interact. energy: 1.100 local terms energy: -219.944253 where: bonds (distance) C4'-P energy: -56.081 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -49.732 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -888.748237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.748237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.748237 (E_RNA) where: Base-Base interactions energy: -501.039 where: short stacking energy: -196.569 Base-Backbone interact. energy: -0.916 local terms energy: -215.792972 where: bonds (distance) C4'-P energy: -46.648 bonds (distance) P-C4' energy: -40.281 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -54.908 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1164.392334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.392334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.792334 (E_RNA) where: Base-Base interactions energy: -670.802 where: short stacking energy: -276.453 Base-Backbone interact. energy: -0.341 local terms energy: -318.649071 where: bonds (distance) C4'-P energy: -63.882 bonds (distance) P-C4' energy: -62.519 flat angles C4'-P-C4' energy: -63.844 flat angles P-C4'-P energy: -43.836 tors. eta vs tors. theta energy: -84.568 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1106.711754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.711754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.711754 (E_RNA) where: Base-Base interactions energy: -630.985 where: short stacking energy: -257.574 Base-Backbone interact. energy: 0.565 local terms energy: -296.291030 where: bonds (distance) C4'-P energy: -58.402 bonds (distance) P-C4' energy: -60.388 flat angles C4'-P-C4' energy: -62.644 flat angles P-C4'-P energy: -39.623 tors. eta vs tors. theta energy: -75.234 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1077.310225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.310225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.110225 (E_RNA) where: Base-Base interactions energy: -628.270 where: short stacking energy: -241.871 Base-Backbone interact. energy: 2.710 local terms energy: -273.549667 where: bonds (distance) C4'-P energy: -56.969 bonds (distance) P-C4' energy: -55.357 flat angles C4'-P-C4' energy: -58.314 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -70.452 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1090.106218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.106218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.706218 (E_RNA) where: Base-Base interactions energy: -623.210 where: short stacking energy: -265.181 Base-Backbone interact. energy: -1.434 local terms energy: -289.062086 where: bonds (distance) C4'-P energy: -51.614 bonds (distance) P-C4' energy: -56.628 flat angles C4'-P-C4' energy: -61.393 flat angles P-C4'-P energy: -43.696 tors. eta vs tors. theta energy: -75.731 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1023.928128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.928128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.328128 (E_RNA) where: Base-Base interactions energy: -585.723 where: short stacking energy: -234.698 Base-Backbone interact. energy: 2.565 local terms energy: -266.169735 where: bonds (distance) C4'-P energy: -50.799 bonds (distance) P-C4' energy: -52.510 flat angles C4'-P-C4' energy: -62.449 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -65.850 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -997.105857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.105857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.505857 (E_RNA) where: Base-Base interactions energy: -574.612 where: short stacking energy: -219.559 Base-Backbone interact. energy: 1.022 local terms energy: -248.915463 where: bonds (distance) C4'-P energy: -49.632 bonds (distance) P-C4' energy: -51.913 flat angles C4'-P-C4' energy: -51.168 flat angles P-C4'-P energy: -38.954 tors. eta vs tors. theta energy: -57.249 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1002.074199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.074199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.474199 (E_RNA) where: Base-Base interactions energy: -568.781 where: short stacking energy: -219.430 Base-Backbone interact. energy: -0.503 local terms energy: -258.189727 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -50.517 flat angles C4'-P-C4' energy: -60.937 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -65.276 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -916.332094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.332094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.532094 (E_RNA) where: Base-Base interactions energy: -521.331 where: short stacking energy: -210.049 Base-Backbone interact. energy: 0.950 local terms energy: -223.150679 where: bonds (distance) C4'-P energy: -49.888 bonds (distance) P-C4' energy: -41.152 flat angles C4'-P-C4' energy: -51.902 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -57.824 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -912.406568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.406568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.606568 (E_RNA) where: Base-Base interactions energy: -521.775 where: short stacking energy: -203.254 Base-Backbone interact. energy: 1.408 local terms energy: -219.239452 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -54.691 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -852.619026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.619026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.019026 (E_RNA) where: Base-Base interactions energy: -479.868 where: short stacking energy: -187.344 Base-Backbone interact. energy: 0.680 local terms energy: -207.830886 where: bonds (distance) C4'-P energy: -52.504 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -47.762 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1150.157514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.157514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.757514 (E_RNA) where: Base-Base interactions energy: -676.689 where: short stacking energy: -266.032 Base-Backbone interact. energy: 2.085 local terms energy: -299.154025 where: bonds (distance) C4'-P energy: -57.274 bonds (distance) P-C4' energy: -54.696 flat angles C4'-P-C4' energy: -64.603 flat angles P-C4'-P energy: -40.480 tors. eta vs tors. theta energy: -82.101 Dist. restrs. and SS energy: -176.400 (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: 415 Temperature: 0.950000 Total energy: -1097.716762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.716762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.316762 (E_RNA) where: Base-Base interactions energy: -633.408 where: short stacking energy: -266.351 Base-Backbone interact. energy: -1.327 local terms energy: -286.582150 where: bonds (distance) C4'-P energy: -53.034 bonds (distance) P-C4' energy: -54.698 flat angles C4'-P-C4' energy: -63.839 flat angles P-C4'-P energy: -39.681 tors. eta vs tors. theta energy: -75.330 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1078.340701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.340701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.340701 (E_RNA) where: Base-Base interactions energy: -623.587 where: short stacking energy: -257.568 Base-Backbone interact. energy: -1.735 local terms energy: -273.018532 where: bonds (distance) C4'-P energy: -53.421 bonds (distance) P-C4' energy: -53.240 flat angles C4'-P-C4' energy: -58.388 flat angles P-C4'-P energy: -36.495 tors. eta vs tors. theta energy: -71.474 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1074.505158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.505158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.305158 (E_RNA) where: Base-Base interactions energy: -620.910 where: short stacking energy: -253.699 Base-Backbone interact. energy: -2.605 local terms energy: -272.790229 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -51.991 flat angles C4'-P-C4' energy: -61.501 flat angles P-C4'-P energy: -39.440 tors. eta vs tors. theta energy: -73.948 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1040.039399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.039399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.039399 (E_RNA) where: Base-Base interactions energy: -595.844 where: short stacking energy: -229.456 Base-Backbone interact. energy: 0.062 local terms energy: -264.257594 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -49.133 flat angles C4'-P-C4' energy: -56.202 flat angles P-C4'-P energy: -41.028 tors. eta vs tors. theta energy: -73.206 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -981.575438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.575438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.775438 (E_RNA) where: Base-Base interactions energy: -550.337 where: short stacking energy: -218.971 Base-Backbone interact. energy: -1.955 local terms energy: -256.483291 where: bonds (distance) C4'-P energy: -46.920 bonds (distance) P-C4' energy: -49.247 flat angles C4'-P-C4' energy: -56.806 flat angles P-C4'-P energy: -41.813 tors. eta vs tors. theta energy: -61.698 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -977.037758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.037758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.237758 (E_RNA) where: Base-Base interactions energy: -572.600 where: short stacking energy: -228.205 Base-Backbone interact. energy: -1.608 local terms energy: -230.029341 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -53.174 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -60.018 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -953.088561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.088561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.288561 (E_RNA) where: Base-Base interactions energy: -546.545 where: short stacking energy: -213.864 Base-Backbone interact. energy: -0.587 local terms energy: -233.156782 where: bonds (distance) C4'-P energy: -47.317 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -40.077 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -67.630 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -918.248289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.248289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.648289 (E_RNA) where: Base-Base interactions energy: -533.433 where: short stacking energy: -193.841 Base-Backbone interact. energy: 0.056 local terms energy: -210.271131 where: bonds (distance) C4'-P energy: -44.488 bonds (distance) P-C4' energy: -47.684 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -53.140 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -897.392108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.392108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.192108 (E_RNA) where: Base-Base interactions energy: -526.224 where: short stacking energy: -194.980 Base-Backbone interact. energy: 0.580 local terms energy: -193.547538 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -43.473 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1142.917126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.917126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.517126 (E_RNA) where: Base-Base interactions energy: -665.553 where: short stacking energy: -272.183 Base-Backbone interact. energy: -2.252 local terms energy: -298.712729 where: bonds (distance) C4'-P energy: -59.144 bonds (distance) P-C4' energy: -54.360 flat angles C4'-P-C4' energy: -58.089 flat angles P-C4'-P energy: -44.158 tors. eta vs tors. theta energy: -82.962 Dist. restrs. and SS energy: -176.400 (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: 416 Temperature: 0.950000 Total energy: -1096.010743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.010743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.410743 (E_RNA) where: Base-Base interactions energy: -635.277 where: short stacking energy: -266.294 Base-Backbone interact. energy: -0.397 local terms energy: -285.736594 where: bonds (distance) C4'-P energy: -51.905 bonds (distance) P-C4' energy: -57.684 flat angles C4'-P-C4' energy: -60.811 flat angles P-C4'-P energy: -40.913 tors. eta vs tors. theta energy: -74.425 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1085.721922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.721922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.121922 (E_RNA) where: Base-Base interactions energy: -638.490 where: short stacking energy: -244.969 Base-Backbone interact. energy: -0.343 local terms energy: -272.288327 where: bonds (distance) C4'-P energy: -54.738 bonds (distance) P-C4' energy: -48.035 flat angles C4'-P-C4' energy: -61.741 flat angles P-C4'-P energy: -38.031 tors. eta vs tors. theta energy: -69.744 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1078.897007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.897007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.097007 (E_RNA) where: Base-Base interactions energy: -635.887 where: short stacking energy: -254.551 Base-Backbone interact. energy: -0.280 local terms energy: -269.930765 where: bonds (distance) C4'-P energy: -47.995 bonds (distance) P-C4' energy: -50.139 flat angles C4'-P-C4' energy: -55.896 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -81.378 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1070.922174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.922174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.322174 (E_RNA) where: Base-Base interactions energy: -638.482 where: short stacking energy: -256.809 Base-Backbone interact. energy: -0.826 local terms energy: -257.013978 where: bonds (distance) C4'-P energy: -53.001 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -51.001 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -75.714 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -997.572668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.572668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.972668 (E_RNA) where: Base-Base interactions energy: -581.015 where: short stacking energy: -232.888 Base-Backbone interact. energy: -0.515 local terms energy: -241.441873 where: bonds (distance) C4'-P energy: -50.161 bonds (distance) P-C4' energy: -34.780 flat angles C4'-P-C4' energy: -63.469 flat angles P-C4'-P energy: -32.810 tors. eta vs tors. theta energy: -60.222 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -981.204209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.204209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.204209 (E_RNA) where: Base-Base interactions energy: -562.620 where: short stacking energy: -209.917 Base-Backbone interact. energy: -0.880 local terms energy: -237.704195 where: bonds (distance) C4'-P energy: -46.381 bonds (distance) P-C4' energy: -53.847 flat angles C4'-P-C4' energy: -50.157 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -52.999 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -941.291520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.291520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.091520 (E_RNA) where: Base-Base interactions energy: -518.898 where: short stacking energy: -207.254 Base-Backbone interact. energy: 1.122 local terms energy: -245.315421 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -57.295 flat angles P-C4'-P energy: -36.551 tors. eta vs tors. theta energy: -57.072 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -928.015139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.015139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.015139 (E_RNA) where: Base-Base interactions energy: -508.873 where: short stacking energy: -188.166 Base-Backbone interact. energy: 1.301 local terms energy: -240.443173 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -52.221 flat angles P-C4'-P energy: -43.467 tors. eta vs tors. theta energy: -57.094 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -909.430753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.430753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.830753 (E_RNA) where: Base-Base interactions energy: -519.408 where: short stacking energy: -180.228 Base-Backbone interact. energy: -2.244 local terms energy: -213.179300 where: bonds (distance) C4'-P energy: -36.239 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -51.550 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1158.228808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.228808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.628808 (E_RNA) where: Base-Base interactions energy: -671.892 where: short stacking energy: -263.353 Base-Backbone interact. energy: -0.706 local terms energy: -311.030376 where: bonds (distance) C4'-P energy: -57.598 bonds (distance) P-C4' energy: -59.129 flat angles C4'-P-C4' energy: -62.420 flat angles P-C4'-P energy: -50.924 tors. eta vs tors. theta energy: -80.960 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1089.933008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.933008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.333008 (E_RNA) where: Base-Base interactions energy: -626.722 where: short stacking energy: -257.287 Base-Backbone interact. energy: -0.349 local terms energy: -288.261329 where: bonds (distance) C4'-P energy: -57.099 bonds (distance) P-C4' energy: -53.710 flat angles C4'-P-C4' energy: -55.198 flat angles P-C4'-P energy: -47.282 tors. eta vs tors. theta energy: -74.973 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1094.003365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.003365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.403365 (E_RNA) where: Base-Base interactions energy: -639.803 where: short stacking energy: -255.754 Base-Backbone interact. energy: -0.738 local terms energy: -278.862626 where: bonds (distance) C4'-P energy: -50.445 bonds (distance) P-C4' energy: -51.445 flat angles C4'-P-C4' energy: -63.044 flat angles P-C4'-P energy: -41.301 tors. eta vs tors. theta energy: -72.627 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1051.208777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.208777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.208777 (E_RNA) where: Base-Base interactions energy: -615.098 where: short stacking energy: -247.844 Base-Backbone interact. energy: 0.176 local terms energy: -256.287026 where: bonds (distance) C4'-P energy: -46.814 bonds (distance) P-C4' energy: -48.592 flat angles C4'-P-C4' energy: -57.883 flat angles P-C4'-P energy: -40.550 tors. eta vs tors. theta energy: -62.448 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1069.407980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.407980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.007980 (E_RNA) where: Base-Base interactions energy: -621.003 where: short stacking energy: -245.010 Base-Backbone interact. energy: -0.311 local terms energy: -271.693833 where: bonds (distance) C4'-P energy: -49.305 bonds (distance) P-C4' energy: -52.940 flat angles C4'-P-C4' energy: -58.222 flat angles P-C4'-P energy: -40.071 tors. eta vs tors. theta energy: -71.156 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -971.155170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.155170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.955170 (E_RNA) where: Base-Base interactions energy: -545.954 where: short stacking energy: -214.152 Base-Backbone interact. energy: 4.441 local terms energy: -251.442265 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -60.405 flat angles C4'-P-C4' energy: -54.154 flat angles P-C4'-P energy: -41.056 tors. eta vs tors. theta energy: -56.517 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -978.038694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.038694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.838694 (E_RNA) where: Base-Base interactions energy: -561.035 where: short stacking energy: -231.833 Base-Backbone interact. energy: -0.661 local terms energy: -238.143570 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -48.842 flat angles C4'-P-C4' energy: -44.196 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -72.506 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -943.890308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.890308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.490308 (E_RNA) where: Base-Base interactions energy: -540.462 where: short stacking energy: -205.354 Base-Backbone interact. energy: 0.565 local terms energy: -227.593173 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -50.043 flat angles C4'-P-C4' energy: -48.414 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -59.871 Dist. restrs. and SS energy: -176.400 (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: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -943.317558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.317558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.517558 (E_RNA) where: Base-Base interactions energy: -542.081 where: short stacking energy: -210.934 Base-Backbone interact. energy: -1.616 local terms energy: -226.821093 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -39.115 flat angles C4'-P-C4' energy: -50.899 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -58.611 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -871.602595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.602595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.402595 (E_RNA) where: Base-Base interactions energy: -499.533 where: short stacking energy: -176.970 Base-Backbone interact. energy: 0.865 local terms energy: -194.733991 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -42.481 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1153.325567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.325567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.125567 (E_RNA) where: Base-Base interactions energy: -688.830 where: short stacking energy: -280.089 Base-Backbone interact. energy: -0.264 local terms energy: -286.031629 where: bonds (distance) C4'-P energy: -50.423 bonds (distance) P-C4' energy: -49.576 flat angles C4'-P-C4' energy: -64.986 flat angles P-C4'-P energy: -40.964 tors. eta vs tors. theta energy: -80.083 Dist. restrs. and SS energy: -178.200 (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: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1120.561058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.561058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.561058 (E_RNA) where: Base-Base interactions energy: -656.366 where: short stacking energy: -280.887 Base-Backbone interact. energy: 1.885 local terms energy: -286.080588 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -56.141 flat angles C4'-P-C4' energy: -61.678 flat angles P-C4'-P energy: -43.372 tors. eta vs tors. theta energy: -77.660 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1101.341399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.341399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.341399 (E_RNA) where: Base-Base interactions energy: -635.682 where: short stacking energy: -261.533 Base-Backbone interact. energy: -1.551 local terms energy: -284.108376 where: bonds (distance) C4'-P energy: -53.537 bonds (distance) P-C4' energy: -53.340 flat angles C4'-P-C4' energy: -59.700 flat angles P-C4'-P energy: -39.879 tors. eta vs tors. theta energy: -77.652 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1059.676153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.676153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.276153 (E_RNA) where: Base-Base interactions energy: -616.155 where: short stacking energy: -238.792 Base-Backbone interact. energy: -0.788 local terms energy: -266.333634 where: bonds (distance) C4'-P energy: -46.773 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -59.357 flat angles P-C4'-P energy: -46.063 tors. eta vs tors. theta energy: -68.759 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1062.052250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.052250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.052250 (E_RNA) where: Base-Base interactions energy: -617.953 where: short stacking energy: -251.034 Base-Backbone interact. energy: -0.975 local terms energy: -263.124769 where: bonds (distance) C4'-P energy: -36.655 bonds (distance) P-C4' energy: -51.801 flat angles C4'-P-C4' energy: -56.981 flat angles P-C4'-P energy: -41.906 tors. eta vs tors. theta energy: -75.781 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -961.904093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.904093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.704093 (E_RNA) where: Base-Base interactions energy: -549.121 where: short stacking energy: -208.865 Base-Backbone interact. energy: -1.055 local terms energy: -233.527918 where: bonds (distance) C4'-P energy: -48.708 bonds (distance) P-C4' energy: -49.408 flat angles C4'-P-C4' energy: -54.794 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -952.205824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.205824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.405824 (E_RNA) where: Base-Base interactions energy: -557.528 where: short stacking energy: -230.239 Base-Backbone interact. energy: -0.962 local terms energy: -220.916470 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -48.237 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -59.028 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -928.394304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.394304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.194304 (E_RNA) where: Base-Base interactions energy: -537.432 where: short stacking energy: -210.782 Base-Backbone interact. energy: -0.250 local terms energy: -212.512449 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -46.376 flat angles C4'-P-C4' energy: -53.056 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -54.236 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -896.824799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.824799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.624799 (E_RNA) where: Base-Base interactions energy: -500.127 where: short stacking energy: -178.684 Base-Backbone interact. energy: -1.801 local terms energy: -216.697409 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -51.543 flat angles C4'-P-C4' energy: -53.354 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -54.348 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -934.153455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.153455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.553455 (E_RNA) where: Base-Base interactions energy: -543.393 where: short stacking energy: -202.645 Base-Backbone interact. energy: -0.196 local terms energy: -215.965018 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -45.186 flat angles C4'-P-C4' energy: -42.907 flat angles P-C4'-P energy: -42.023 tors. eta vs tors. theta energy: -46.037 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1156.478606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.478606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.278606 (E_RNA) where: Base-Base interactions energy: -682.867 where: short stacking energy: -269.603 Base-Backbone interact. energy: -0.491 local terms energy: -294.920168 where: bonds (distance) C4'-P energy: -55.685 bonds (distance) P-C4' energy: -59.777 flat angles C4'-P-C4' energy: -56.310 flat angles P-C4'-P energy: -46.448 tors. eta vs tors. theta energy: -76.700 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1104.542133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.542133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.942133 (E_RNA) where: Base-Base interactions energy: -646.519 where: short stacking energy: -252.951 Base-Backbone interact. energy: -1.490 local terms energy: -281.933296 where: bonds (distance) C4'-P energy: -49.732 bonds (distance) P-C4' energy: -55.005 flat angles C4'-P-C4' energy: -57.115 flat angles P-C4'-P energy: -40.696 tors. eta vs tors. theta energy: -79.386 Dist. restrs. and SS energy: -174.600 (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: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1081.169792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.169792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.169792 (E_RNA) where: Base-Base interactions energy: -621.995 where: short stacking energy: -252.000 Base-Backbone interact. energy: 0.514 local terms energy: -279.688911 where: bonds (distance) C4'-P energy: -53.423 bonds (distance) P-C4' energy: -48.780 flat angles C4'-P-C4' energy: -60.576 flat angles P-C4'-P energy: -43.130 tors. eta vs tors. theta energy: -73.779 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1046.864475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.864475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.264475 (E_RNA) where: Base-Base interactions energy: -609.872 where: short stacking energy: -236.458 Base-Backbone interact. energy: 5.245 local terms energy: -267.637984 where: bonds (distance) C4'-P energy: -52.188 bonds (distance) P-C4' energy: -58.623 flat angles C4'-P-C4' energy: -51.602 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -68.430 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1062.954972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.954972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.754972 (E_RNA) where: Base-Base interactions energy: -621.393 where: short stacking energy: -230.340 Base-Backbone interact. energy: -0.629 local terms energy: -262.732118 where: bonds (distance) C4'-P energy: -53.238 bonds (distance) P-C4' energy: -56.287 flat angles C4'-P-C4' energy: -56.005 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -64.400 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -956.954742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.954742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.954742 (E_RNA) where: Base-Base interactions energy: -550.032 where: short stacking energy: -217.297 Base-Backbone interact. energy: -1.405 local terms energy: -225.517532 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -52.330 flat angles C4'-P-C4' energy: -56.510 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -56.638 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -951.957308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.957308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.557308 (E_RNA) where: Base-Base interactions energy: -539.191 where: short stacking energy: -198.894 Base-Backbone interact. energy: 1.669 local terms energy: -238.035747 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -52.696 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -52.768 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -972.580569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.580569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.580569 (E_RNA) where: Base-Base interactions energy: -556.369 where: short stacking energy: -218.355 Base-Backbone interact. energy: 2.860 local terms energy: -239.071678 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -51.400 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -67.486 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -901.054452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.054452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.454452 (E_RNA) where: Base-Base interactions energy: -524.440 where: short stacking energy: -195.451 Base-Backbone interact. energy: -3.296 local terms energy: -198.718814 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -47.614 flat angles C4'-P-C4' energy: -47.063 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: -174.600 (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: 419 Temperature: 1.350000 Total energy: -911.169057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.169057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.769057 (E_RNA) where: Base-Base interactions energy: -521.548 where: short stacking energy: -200.657 Base-Backbone interact. energy: 0.387 local terms energy: -213.607923 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -44.398 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -64.122 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1152.260330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.260330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.260330 (E_RNA) where: Base-Base interactions energy: -663.899 where: short stacking energy: -268.740 Base-Backbone interact. energy: -0.229 local terms energy: -308.132031 where: bonds (distance) C4'-P energy: -59.528 bonds (distance) P-C4' energy: -54.587 flat angles C4'-P-C4' energy: -66.713 flat angles P-C4'-P energy: -51.896 tors. eta vs tors. theta energy: -75.408 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1118.875849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.875849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.075849 (E_RNA) where: Base-Base interactions energy: -643.270 where: short stacking energy: -264.454 Base-Backbone interact. energy: -2.685 local terms energy: -300.120404 where: bonds (distance) C4'-P energy: -57.111 bonds (distance) P-C4' energy: -56.817 flat angles C4'-P-C4' energy: -63.554 flat angles P-C4'-P energy: -44.405 tors. eta vs tors. theta energy: -78.233 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1054.849209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.849209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.449209 (E_RNA) where: Base-Base interactions energy: -608.240 where: short stacking energy: -253.495 Base-Backbone interact. energy: 0.803 local terms energy: -271.013051 where: bonds (distance) C4'-P energy: -51.777 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -64.342 flat angles P-C4'-P energy: -48.332 tors. eta vs tors. theta energy: -66.996 Dist. restrs. and SS energy: -176.400 (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: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1085.223141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.223141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.223141 (E_RNA) where: Base-Base interactions energy: -618.927 where: short stacking energy: -259.563 Base-Backbone interact. energy: 0.349 local terms energy: -286.645020 where: bonds (distance) C4'-P energy: -59.961 bonds (distance) P-C4' energy: -58.137 flat angles C4'-P-C4' energy: -59.270 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -75.889 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1054.342066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.342066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.942066 (E_RNA) where: Base-Base interactions energy: -586.176 where: short stacking energy: -237.647 Base-Backbone interact. energy: -0.744 local terms energy: -291.021863 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -58.114 flat angles C4'-P-C4' energy: -60.307 flat angles P-C4'-P energy: -49.203 tors. eta vs tors. theta energy: -78.021 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -974.649136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.649136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.249136 (E_RNA) where: Base-Base interactions energy: -550.013 where: short stacking energy: -204.914 Base-Backbone interact. energy: -0.816 local terms energy: -247.420480 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -58.549 flat angles C4'-P-C4' energy: -57.953 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -56.334 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1025.328981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.328981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.728981 (E_RNA) where: Base-Base interactions energy: -580.288 where: short stacking energy: -238.036 Base-Backbone interact. energy: -1.424 local terms energy: -269.017688 where: bonds (distance) C4'-P energy: -54.171 bonds (distance) P-C4' energy: -52.325 flat angles C4'-P-C4' energy: -57.832 flat angles P-C4'-P energy: -42.033 tors. eta vs tors. theta energy: -62.657 Dist. restrs. and SS energy: -174.600 (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: 420 Temperature: 1.250000 Total energy: -921.921024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.921024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.321024 (E_RNA) where: Base-Base interactions energy: -530.614 where: short stacking energy: -209.406 Base-Backbone interact. energy: 2.015 local terms energy: -218.722613 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -54.254 flat angles C4'-P-C4' energy: -41.630 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -51.850 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -947.020308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.020308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.020308 (E_RNA) where: Base-Base interactions energy: -538.177 where: short stacking energy: -211.879 Base-Backbone interact. energy: -1.667 local terms energy: -227.175868 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -50.313 flat angles C4'-P-C4' energy: -47.954 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -55.474 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -855.509652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.509652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.309652 (E_RNA) where: Base-Base interactions energy: -469.694 where: short stacking energy: -161.552 Base-Backbone interact. energy: -1.466 local terms energy: -206.150003 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -43.399 flat angles C4'-P-C4' energy: -49.647 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1146.190415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.190415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.190415 (E_RNA) where: Base-Base interactions energy: -680.231 where: short stacking energy: -265.673 Base-Backbone interact. energy: -0.708 local terms energy: -285.251736 where: bonds (distance) C4'-P energy: -51.281 bonds (distance) P-C4' energy: -54.650 flat angles C4'-P-C4' energy: -60.860 flat angles P-C4'-P energy: -39.438 tors. eta vs tors. theta energy: -79.023 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1110.873053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.873053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.873053 (E_RNA) where: Base-Base interactions energy: -641.390 where: short stacking energy: -255.465 Base-Backbone interact. energy: -0.774 local terms energy: -288.709260 where: bonds (distance) C4'-P energy: -57.019 bonds (distance) P-C4' energy: -55.976 flat angles C4'-P-C4' energy: -60.183 flat angles P-C4'-P energy: -41.222 tors. eta vs tors. theta energy: -74.310 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1068.448717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.448717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.248717 (E_RNA) where: Base-Base interactions energy: -615.759 where: short stacking energy: -250.312 Base-Backbone interact. energy: -0.013 local terms energy: -274.476804 where: bonds (distance) C4'-P energy: -43.544 bonds (distance) P-C4' energy: -60.002 flat angles C4'-P-C4' energy: -60.872 flat angles P-C4'-P energy: -36.044 tors. eta vs tors. theta energy: -74.015 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1093.341535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.341535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.141535 (E_RNA) where: Base-Base interactions energy: -637.187 where: short stacking energy: -251.465 Base-Backbone interact. energy: -0.308 local terms energy: -277.646786 where: bonds (distance) C4'-P energy: -56.863 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -61.386 flat angles P-C4'-P energy: -39.350 tors. eta vs tors. theta energy: -74.258 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1053.464211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.464211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.464211 (E_RNA) where: Base-Base interactions energy: -604.319 where: short stacking energy: -241.351 Base-Backbone interact. energy: -0.734 local terms energy: -268.411098 where: bonds (distance) C4'-P energy: -53.998 bonds (distance) P-C4' energy: -50.733 flat angles C4'-P-C4' energy: -55.078 flat angles P-C4'-P energy: -32.978 tors. eta vs tors. theta energy: -75.624 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1009.775981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.775981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.375981 (E_RNA) where: Base-Base interactions energy: -578.126 where: short stacking energy: -230.774 Base-Backbone interact. energy: -2.315 local terms energy: -252.934146 where: bonds (distance) C4'-P energy: -49.490 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -57.653 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -67.554 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1000.964830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.964830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.164830 (E_RNA) where: Base-Base interactions energy: -595.324 where: short stacking energy: -221.200 Base-Backbone interact. energy: -0.839 local terms energy: -232.001985 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -51.930 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -59.745 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -935.377429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.377429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.977429 (E_RNA) where: Base-Base interactions energy: -508.595 where: short stacking energy: -197.219 Base-Backbone interact. energy: -1.564 local terms energy: -248.817855 where: bonds (distance) C4'-P energy: -49.701 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -54.057 flat angles P-C4'-P energy: -37.894 tors. eta vs tors. theta energy: -59.390 Dist. restrs. and SS energy: -176.400 (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: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -939.325935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.325935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.925935 (E_RNA) where: Base-Base interactions energy: -547.683 where: short stacking energy: -217.822 Base-Backbone interact. energy: -0.475 local terms energy: -223.767888 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -51.239 flat angles C4'-P-C4' energy: -49.956 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -58.788 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -858.679839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.679839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.279839 (E_RNA) where: Base-Base interactions energy: -484.187 where: short stacking energy: -175.980 Base-Backbone interact. energy: 1.962 local terms energy: -200.054135 where: bonds (distance) C4'-P energy: -51.005 bonds (distance) P-C4' energy: -47.594 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -41.442 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1145.270736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.270736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.070736 (E_RNA) where: Base-Base interactions energy: -674.613 where: short stacking energy: -274.555 Base-Backbone interact. energy: -0.837 local terms energy: -291.620806 where: bonds (distance) C4'-P energy: -54.893 bonds (distance) P-C4' energy: -51.711 flat angles C4'-P-C4' energy: -65.740 flat angles P-C4'-P energy: -39.166 tors. eta vs tors. theta energy: -80.111 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1105.655203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.655203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.255203 (E_RNA) where: Base-Base interactions energy: -656.818 where: short stacking energy: -260.337 Base-Backbone interact. energy: 0.394 local terms energy: -272.831356 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -47.743 flat angles C4'-P-C4' energy: -58.503 flat angles P-C4'-P energy: -39.560 tors. eta vs tors. theta energy: -77.475 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1089.210278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.210278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.210278 (E_RNA) where: Base-Base interactions energy: -633.773 where: short stacking energy: -239.332 Base-Backbone interact. energy: -0.571 local terms energy: -274.865389 where: bonds (distance) C4'-P energy: -50.382 bonds (distance) P-C4' energy: -52.143 flat angles C4'-P-C4' energy: -58.882 flat angles P-C4'-P energy: -38.319 tors. eta vs tors. theta energy: -75.138 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1039.055268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.055268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.655268 (E_RNA) where: Base-Base interactions energy: -607.614 where: short stacking energy: -233.922 Base-Backbone interact. energy: -0.487 local terms energy: -254.554234 where: bonds (distance) C4'-P energy: -48.553 bonds (distance) P-C4' energy: -52.779 flat angles C4'-P-C4' energy: -53.975 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -64.892 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1032.260238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.260238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.060238 (E_RNA) where: Base-Base interactions energy: -604.716 where: short stacking energy: -235.712 Base-Backbone interact. energy: -0.185 local terms energy: -249.159672 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -50.302 flat angles C4'-P-C4' energy: -56.278 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -67.557 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1022.088131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.088131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.888131 (E_RNA) where: Base-Base interactions energy: -594.609 where: short stacking energy: -242.415 Base-Backbone interact. energy: 2.638 local terms energy: -251.916848 where: bonds (distance) C4'-P energy: -56.081 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -55.521 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -72.815 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -946.484163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.484163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.084163 (E_RNA) where: Base-Base interactions energy: -543.171 where: short stacking energy: -207.771 Base-Backbone interact. energy: -0.217 local terms energy: -226.695777 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -49.598 flat angles P-C4'-P energy: -36.301 tors. eta vs tors. theta energy: -54.964 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -936.600230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.600230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.200230 (E_RNA) where: Base-Base interactions energy: -523.003 where: short stacking energy: -204.557 Base-Backbone interact. energy: -0.783 local terms energy: -236.413867 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -49.980 flat angles C4'-P-C4' energy: -51.459 flat angles P-C4'-P energy: -36.688 tors. eta vs tors. theta energy: -53.031 Dist. restrs. and SS energy: -176.400 (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: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -936.349691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.349691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.149691 (E_RNA) where: Base-Base interactions energy: -535.771 where: short stacking energy: -199.801 Base-Backbone interact. energy: -0.468 local terms energy: -221.910240 where: bonds (distance) C4'-P energy: -49.157 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -44.580 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -59.966 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -871.144329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.144329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.344329 (E_RNA) where: Base-Base interactions energy: -494.925 where: short stacking energy: -186.110 Base-Backbone interact. energy: 0.131 local terms energy: -203.549581 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -46.215 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1160.539256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.539256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.339256 (E_RNA) where: Base-Base interactions energy: -678.943 where: short stacking energy: -274.531 Base-Backbone interact. energy: -0.895 local terms energy: -302.501043 where: bonds (distance) C4'-P energy: -53.405 bonds (distance) P-C4' energy: -60.965 flat angles C4'-P-C4' energy: -65.408 flat angles P-C4'-P energy: -45.057 tors. eta vs tors. theta energy: -77.666 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1115.541132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.541132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.541132 (E_RNA) where: Base-Base interactions energy: -656.034 where: short stacking energy: -262.143 Base-Backbone interact. energy: 0.363 local terms energy: -279.869856 where: bonds (distance) C4'-P energy: -48.819 bonds (distance) P-C4' energy: -46.000 flat angles C4'-P-C4' energy: -59.453 flat angles P-C4'-P energy: -44.904 tors. eta vs tors. theta energy: -80.694 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1087.244870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.244870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.844870 (E_RNA) where: Base-Base interactions energy: -634.761 where: short stacking energy: -256.105 Base-Backbone interact. energy: -0.159 local terms energy: -275.924536 where: bonds (distance) C4'-P energy: -51.141 bonds (distance) P-C4' energy: -55.432 flat angles C4'-P-C4' energy: -51.843 flat angles P-C4'-P energy: -43.790 tors. eta vs tors. theta energy: -73.719 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1084.801158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.801158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.401158 (E_RNA) where: Base-Base interactions energy: -626.096 where: short stacking energy: -262.436 Base-Backbone interact. energy: -0.120 local terms energy: -282.185346 where: bonds (distance) C4'-P energy: -44.498 bonds (distance) P-C4' energy: -53.093 flat angles C4'-P-C4' energy: -59.698 flat angles P-C4'-P energy: -43.229 tors. eta vs tors. theta energy: -81.667 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1013.536981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.536981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.736981 (E_RNA) where: Base-Base interactions energy: -595.077 where: short stacking energy: -234.489 Base-Backbone interact. energy: -0.027 local terms energy: -245.633241 where: bonds (distance) C4'-P energy: -53.878 bonds (distance) P-C4' energy: -53.791 flat angles C4'-P-C4' energy: -57.012 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -62.850 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1012.607912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.607912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.407912 (E_RNA) where: Base-Base interactions energy: -570.503 where: short stacking energy: -220.290 Base-Backbone interact. energy: -0.981 local terms energy: -262.924328 where: bonds (distance) C4'-P energy: -51.930 bonds (distance) P-C4' energy: -53.775 flat angles C4'-P-C4' energy: -53.776 flat angles P-C4'-P energy: -37.047 tors. eta vs tors. theta energy: -66.396 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -940.459087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.459087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.059087 (E_RNA) where: Base-Base interactions energy: -553.944 where: short stacking energy: -215.312 Base-Backbone interact. energy: 0.303 local terms energy: -210.418412 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -45.674 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -945.778745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.778745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.578745 (E_RNA) where: Base-Base interactions energy: -561.154 where: short stacking energy: -213.902 Base-Backbone interact. energy: 0.652 local terms energy: -207.076594 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -55.475 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -58.598 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -956.495253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.495253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.895253 (E_RNA) where: Base-Base interactions energy: -566.661 where: short stacking energy: -218.916 Base-Backbone interact. energy: -0.963 local terms energy: -214.271603 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -48.355 flat angles C4'-P-C4' energy: -47.489 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -52.755 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -864.880681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.880681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.480681 (E_RNA) where: Base-Base interactions energy: -482.341 where: short stacking energy: -180.252 Base-Backbone interact. energy: -0.190 local terms energy: -205.950010 where: bonds (distance) C4'-P energy: -47.605 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -48.527 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -45.240 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1147.419662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.419662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.219662 (E_RNA) where: Base-Base interactions energy: -665.357 where: short stacking energy: -279.275 Base-Backbone interact. energy: -0.064 local terms energy: -303.798505 where: bonds (distance) C4'-P energy: -61.824 bonds (distance) P-C4' energy: -55.407 flat angles C4'-P-C4' energy: -62.087 flat angles P-C4'-P energy: -41.422 tors. eta vs tors. theta energy: -83.059 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1139.094669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.094669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.894669 (E_RNA) where: Base-Base interactions energy: -670.737 where: short stacking energy: -267.799 Base-Backbone interact. energy: -0.402 local terms energy: -289.755684 where: bonds (distance) C4'-P energy: -53.430 bonds (distance) P-C4' energy: -55.938 flat angles C4'-P-C4' energy: -58.801 flat angles P-C4'-P energy: -38.163 tors. eta vs tors. theta energy: -83.424 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1097.358929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.358929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.958929 (E_RNA) where: Base-Base interactions energy: -636.577 where: short stacking energy: -246.546 Base-Backbone interact. energy: -0.359 local terms energy: -284.022281 where: bonds (distance) C4'-P energy: -52.334 bonds (distance) P-C4' energy: -57.261 flat angles C4'-P-C4' energy: -57.310 flat angles P-C4'-P energy: -40.478 tors. eta vs tors. theta energy: -76.639 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1084.815530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.815530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.415530 (E_RNA) where: Base-Base interactions energy: -635.330 where: short stacking energy: -262.820 Base-Backbone interact. energy: -1.039 local terms energy: -272.046732 where: bonds (distance) C4'-P energy: -59.794 bonds (distance) P-C4' energy: -44.597 flat angles C4'-P-C4' energy: -54.755 flat angles P-C4'-P energy: -37.448 tors. eta vs tors. theta energy: -75.453 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1034.128623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.128623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.928623 (E_RNA) where: Base-Base interactions energy: -594.015 where: short stacking energy: -249.797 Base-Backbone interact. energy: -0.448 local terms energy: -261.465751 where: bonds (distance) C4'-P energy: -48.477 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -51.534 flat angles P-C4'-P energy: -38.043 tors. eta vs tors. theta energy: -75.128 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -989.675869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.675869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.275869 (E_RNA) where: Base-Base interactions energy: -566.891 where: short stacking energy: -236.796 Base-Backbone interact. energy: -0.783 local terms energy: -245.601629 where: bonds (distance) C4'-P energy: -46.627 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -55.303 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -65.016 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -966.183891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.183891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.783891 (E_RNA) where: Base-Base interactions energy: -540.483 where: short stacking energy: -212.154 Base-Backbone interact. energy: -0.439 local terms energy: -248.861745 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -54.306 flat angles C4'-P-C4' energy: -56.729 flat angles P-C4'-P energy: -43.883 tors. eta vs tors. theta energy: -51.949 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -960.557018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.557018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.157018 (E_RNA) where: Base-Base interactions energy: -546.527 where: short stacking energy: -217.043 Base-Backbone interact. energy: -0.735 local terms energy: -236.894969 where: bonds (distance) C4'-P energy: -53.210 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -59.389 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -885.458475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.458475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.458475 (E_RNA) where: Base-Base interactions energy: -493.361 where: short stacking energy: -178.136 Base-Backbone interact. energy: 5.036 local terms energy: -217.133699 where: bonds (distance) C4'-P energy: -50.058 bonds (distance) P-C4' energy: -48.762 flat angles C4'-P-C4' energy: -47.239 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: -180.000 (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: 424 Temperature: 1.350000 Total energy: -901.767757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.767757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.567757 (E_RNA) where: Base-Base interactions energy: -514.265 where: short stacking energy: -189.194 Base-Backbone interact. energy: 1.218 local terms energy: -210.520865 where: bonds (distance) C4'-P energy: -45.619 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -49.255 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1142.436168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.436168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.036168 (E_RNA) where: Base-Base interactions energy: -673.357 where: short stacking energy: -264.514 Base-Backbone interact. energy: -1.133 local terms energy: -291.545458 where: bonds (distance) C4'-P energy: -51.165 bonds (distance) P-C4' energy: -55.600 flat angles C4'-P-C4' energy: -62.512 flat angles P-C4'-P energy: -46.919 tors. eta vs tors. theta energy: -75.349 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1131.105997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.105997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.105997 (E_RNA) where: Base-Base interactions energy: -674.993 where: short stacking energy: -273.075 Base-Backbone interact. energy: -0.959 local terms energy: -275.154311 where: bonds (distance) C4'-P energy: -56.455 bonds (distance) P-C4' energy: -53.562 flat angles C4'-P-C4' energy: -48.851 flat angles P-C4'-P energy: -36.775 tors. eta vs tors. theta energy: -79.512 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1066.568164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.568164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.768164 (E_RNA) where: Base-Base interactions energy: -617.207 where: short stacking energy: -256.482 Base-Backbone interact. energy: 1.300 local terms energy: -277.861285 where: bonds (distance) C4'-P energy: -53.963 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -55.843 flat angles P-C4'-P energy: -48.189 tors. eta vs tors. theta energy: -75.951 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1075.340131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.340131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.940131 (E_RNA) where: Base-Base interactions energy: -607.340 where: short stacking energy: -238.790 Base-Backbone interact. energy: -0.917 local terms energy: -290.682987 where: bonds (distance) C4'-P energy: -59.571 bonds (distance) P-C4' energy: -56.215 flat angles C4'-P-C4' energy: -67.425 flat angles P-C4'-P energy: -40.022 tors. eta vs tors. theta energy: -67.450 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1034.333377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.333377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.133377 (E_RNA) where: Base-Base interactions energy: -588.896 where: short stacking energy: -226.666 Base-Backbone interact. energy: -0.804 local terms energy: -266.433891 where: bonds (distance) C4'-P energy: -48.399 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -60.624 flat angles P-C4'-P energy: -41.061 tors. eta vs tors. theta energy: -67.981 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -989.365539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.365539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.965539 (E_RNA) where: Base-Base interactions energy: -561.346 where: short stacking energy: -219.665 Base-Backbone interact. energy: -0.952 local terms energy: -250.666740 where: bonds (distance) C4'-P energy: -49.770 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -51.248 flat angles P-C4'-P energy: -43.994 tors. eta vs tors. theta energy: -63.349 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -946.759768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.759768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.359768 (E_RNA) where: Base-Base interactions energy: -533.548 where: short stacking energy: -205.938 Base-Backbone interact. energy: -1.080 local terms energy: -235.731937 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -53.593 flat angles C4'-P-C4' energy: -38.189 flat angles P-C4'-P energy: -45.475 tors. eta vs tors. theta energy: -57.328 Dist. restrs. and SS energy: -176.400 (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: 425 Temperature: 1.250000 Total energy: -890.771870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.771870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.371870 (E_RNA) where: Base-Base interactions energy: -509.539 where: short stacking energy: -183.151 Base-Backbone interact. energy: -1.046 local terms energy: -203.786871 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -56.191 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -34.673 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -930.728189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.728189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.728189 (E_RNA) where: Base-Base interactions energy: -542.965 where: short stacking energy: -198.509 Base-Backbone interact. energy: 2.348 local terms energy: -210.111743 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -46.951 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: -180.000 (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: 425 Temperature: 1.350000 Total energy: -893.654813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.654813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.654813 (E_RNA) where: Base-Base interactions energy: -492.842 where: short stacking energy: -193.579 Base-Backbone interact. energy: -1.709 local terms energy: -228.104175 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -49.494 flat angles C4'-P-C4' energy: -55.786 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -61.903 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1156.563558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.563558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.563558 (E_RNA) where: Base-Base interactions energy: -680.106 where: short stacking energy: -286.389 Base-Backbone interact. energy: -0.408 local terms energy: -296.050374 where: bonds (distance) C4'-P energy: -49.375 bonds (distance) P-C4' energy: -53.933 flat angles C4'-P-C4' energy: -63.189 flat angles P-C4'-P energy: -42.855 tors. eta vs tors. theta energy: -86.699 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1133.151074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.151074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.151074 (E_RNA) where: Base-Base interactions energy: -677.137 where: short stacking energy: -263.301 Base-Backbone interact. energy: -1.246 local terms energy: -274.768037 where: bonds (distance) C4'-P energy: -50.805 bonds (distance) P-C4' energy: -59.878 flat angles C4'-P-C4' energy: -54.356 flat angles P-C4'-P energy: -34.933 tors. eta vs tors. theta energy: -74.795 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1076.225362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.225362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.825362 (E_RNA) where: Base-Base interactions energy: -623.293 where: short stacking energy: -253.428 Base-Backbone interact. energy: 0.175 local terms energy: -276.707793 where: bonds (distance) C4'-P energy: -52.431 bonds (distance) P-C4' energy: -57.988 flat angles C4'-P-C4' energy: -60.652 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -70.660 Dist. restrs. and SS energy: -176.400 (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: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1074.325485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.325485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.325485 (E_RNA) where: Base-Base interactions energy: -626.083 where: short stacking energy: -256.655 Base-Backbone interact. energy: 0.451 local terms energy: -268.693125 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -52.616 flat angles C4'-P-C4' energy: -59.284 flat angles P-C4'-P energy: -35.214 tors. eta vs tors. theta energy: -79.898 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1024.465236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.465236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.065236 (E_RNA) where: Base-Base interactions energy: -612.550 where: short stacking energy: -244.179 Base-Backbone interact. energy: -2.290 local terms energy: -233.225702 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -50.488 flat angles C4'-P-C4' energy: -50.699 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -67.511 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -984.243380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.243380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.843380 (E_RNA) where: Base-Base interactions energy: -562.677 where: short stacking energy: -222.806 Base-Backbone interact. energy: -0.422 local terms energy: -244.743730 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -53.006 flat angles P-C4'-P energy: -45.607 tors. eta vs tors. theta energy: -60.094 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -948.054149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.054149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.854149 (E_RNA) where: Base-Base interactions energy: -537.928 where: short stacking energy: -207.598 Base-Backbone interact. energy: -0.396 local terms energy: -231.529602 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -49.868 flat angles C4'-P-C4' energy: -55.705 flat angles P-C4'-P energy: -30.558 tors. eta vs tors. theta energy: -55.021 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -892.051017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.051017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.451017 (E_RNA) where: Base-Base interactions energy: -507.491 where: short stacking energy: -176.112 Base-Backbone interact. energy: -2.906 local terms energy: -207.054335 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -53.549 flat angles P-C4'-P energy: -35.269 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -903.917241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.917241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.517241 (E_RNA) where: Base-Base interactions energy: -534.228 where: short stacking energy: -210.157 Base-Backbone interact. energy: 0.620 local terms energy: -193.909073 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -52.769 Dist. restrs. and SS energy: -176.400 (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: 426 Temperature: 1.350000 Total energy: -889.839201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.839201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.639201 (E_RNA) where: Base-Base interactions energy: -507.372 where: short stacking energy: -194.020 Base-Backbone interact. energy: 0.637 local terms energy: -204.904204 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -48.077 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1149.650089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.650089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.450089 (E_RNA) where: Base-Base interactions energy: -677.398 where: short stacking energy: -276.151 Base-Backbone interact. energy: -0.323 local terms energy: -293.728536 where: bonds (distance) C4'-P energy: -53.983 bonds (distance) P-C4' energy: -60.810 flat angles C4'-P-C4' energy: -54.800 flat angles P-C4'-P energy: -39.895 tors. eta vs tors. theta energy: -84.241 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1119.498983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.498983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.498983 (E_RNA) where: Base-Base interactions energy: -671.622 where: short stacking energy: -276.189 Base-Backbone interact. energy: -0.058 local terms energy: -267.818988 where: bonds (distance) C4'-P energy: -50.168 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -63.709 flat angles P-C4'-P energy: -34.391 tors. eta vs tors. theta energy: -73.920 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1106.782617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.782617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.782617 (E_RNA) where: Base-Base interactions energy: -635.117 where: short stacking energy: -267.690 Base-Backbone interact. energy: -0.933 local terms energy: -290.732872 where: bonds (distance) C4'-P energy: -55.679 bonds (distance) P-C4' energy: -51.428 flat angles C4'-P-C4' energy: -62.105 flat angles P-C4'-P energy: -43.435 tors. eta vs tors. theta energy: -78.086 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1054.211059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.211059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.011059 (E_RNA) where: Base-Base interactions energy: -599.659 where: short stacking energy: -237.191 Base-Backbone interact. energy: 1.856 local terms energy: -278.207525 where: bonds (distance) C4'-P energy: -47.918 bonds (distance) P-C4' energy: -54.025 flat angles C4'-P-C4' energy: -60.024 flat angles P-C4'-P energy: -46.339 tors. eta vs tors. theta energy: -69.902 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1042.766807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.766807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.766807 (E_RNA) where: Base-Base interactions energy: -594.878 where: short stacking energy: -231.795 Base-Backbone interact. energy: -0.477 local terms energy: -267.412381 where: bonds (distance) C4'-P energy: -48.793 bonds (distance) P-C4' energy: -55.160 flat angles C4'-P-C4' energy: -57.974 flat angles P-C4'-P energy: -33.268 tors. eta vs tors. theta energy: -72.218 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -982.826141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.826141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.626141 (E_RNA) where: Base-Base interactions energy: -557.205 where: short stacking energy: -233.943 Base-Backbone interact. energy: -0.520 local terms energy: -246.901284 where: bonds (distance) C4'-P energy: -43.922 bonds (distance) P-C4' energy: -61.113 flat angles C4'-P-C4' energy: -51.143 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -62.380 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -976.735713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.735713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.535713 (E_RNA) where: Base-Base interactions energy: -557.848 where: short stacking energy: -225.064 Base-Backbone interact. energy: 0.114 local terms energy: -240.801800 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -54.979 flat angles C4'-P-C4' energy: -50.532 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -69.128 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -923.100308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.100308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.700308 (E_RNA) where: Base-Base interactions energy: -523.392 where: short stacking energy: -203.679 Base-Backbone interact. energy: -1.320 local terms energy: -221.989139 where: bonds (distance) C4'-P energy: -49.124 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -51.478 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -867.172425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.172425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.772425 (E_RNA) where: Base-Base interactions energy: -507.263 where: short stacking energy: -180.307 Base-Backbone interact. energy: -0.240 local terms energy: -183.269475 where: bonds (distance) C4'-P energy: -40.757 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: -176.400 (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: 427 Temperature: 1.350000 Total energy: -864.327287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.327287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.327287 (E_RNA) where: Base-Base interactions energy: -476.522 where: short stacking energy: -170.113 Base-Backbone interact. energy: -0.852 local terms energy: -206.952915 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -39.885 flat angles C4'-P-C4' energy: -48.050 flat angles P-C4'-P energy: -38.875 tors. eta vs tors. theta energy: -40.261 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1149.022807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.022807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.622807 (E_RNA) where: Base-Base interactions energy: -664.127 where: short stacking energy: -279.019 Base-Backbone interact. energy: -0.712 local terms energy: -307.784265 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -66.681 flat angles C4'-P-C4' energy: -64.409 flat angles P-C4'-P energy: -44.161 tors. eta vs tors. theta energy: -86.664 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1098.245217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.245217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.245217 (E_RNA) where: Base-Base interactions energy: -638.841 where: short stacking energy: -267.001 Base-Backbone interact. energy: -0.860 local terms energy: -278.544203 where: bonds (distance) C4'-P energy: -49.069 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -58.871 flat angles P-C4'-P energy: -40.917 tors. eta vs tors. theta energy: -82.806 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1114.536662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.536662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.536662 (E_RNA) where: Base-Base interactions energy: -660.513 where: short stacking energy: -273.060 Base-Backbone interact. energy: -1.410 local terms energy: -272.614059 where: bonds (distance) C4'-P energy: -50.557 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -61.058 flat angles P-C4'-P energy: -38.406 tors. eta vs tors. theta energy: -75.709 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1058.957526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.957526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.357526 (E_RNA) where: Base-Base interactions energy: -616.471 where: short stacking energy: -250.191 Base-Backbone interact. energy: 0.248 local terms energy: -268.135489 where: bonds (distance) C4'-P energy: -50.098 bonds (distance) P-C4' energy: -52.321 flat angles C4'-P-C4' energy: -58.529 flat angles P-C4'-P energy: -38.087 tors. eta vs tors. theta energy: -69.101 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1031.759241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.759241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.159241 (E_RNA) where: Base-Base interactions energy: -588.210 where: short stacking energy: -227.956 Base-Backbone interact. energy: 0.605 local terms energy: -269.553678 where: bonds (distance) C4'-P energy: -51.159 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -54.217 flat angles P-C4'-P energy: -44.582 tors. eta vs tors. theta energy: -72.218 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -969.871202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.871202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.271202 (E_RNA) where: Base-Base interactions energy: -544.090 where: short stacking energy: -219.588 Base-Backbone interact. energy: 2.063 local terms energy: -253.243831 where: bonds (distance) C4'-P energy: -46.461 bonds (distance) P-C4' energy: -54.165 flat angles C4'-P-C4' energy: -52.020 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -66.473 Dist. restrs. and SS energy: -174.600 (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: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -980.940847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.940847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.340847 (E_RNA) where: Base-Base interactions energy: -559.677 where: short stacking energy: -222.637 Base-Backbone interact. energy: -2.871 local terms energy: -243.792546 where: bonds (distance) C4'-P energy: -52.819 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -52.410 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -58.572 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -951.824054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.824054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.224054 (E_RNA) where: Base-Base interactions energy: -540.902 where: short stacking energy: -199.075 Base-Backbone interact. energy: -0.077 local terms energy: -236.244739 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -52.268 flat angles C4'-P-C4' energy: -44.538 flat angles P-C4'-P energy: -38.660 tors. eta vs tors. theta energy: -54.458 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -892.224559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.224559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.024559 (E_RNA) where: Base-Base interactions energy: -503.277 where: short stacking energy: -157.912 Base-Backbone interact. energy: 3.435 local terms energy: -214.182598 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -50.337 flat angles C4'-P-C4' energy: -48.080 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -35.665 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -857.888864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.888864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.688864 (E_RNA) where: Base-Base interactions energy: -493.633 where: short stacking energy: -188.614 Base-Backbone interact. energy: 1.952 local terms energy: -197.007183 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -38.927 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -53.582 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1157.506120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.506120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.106120 (E_RNA) where: Base-Base interactions energy: -683.823 where: short stacking energy: -289.505 Base-Backbone interact. energy: -2.021 local terms energy: -295.262185 where: bonds (distance) C4'-P energy: -60.693 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -66.094 flat angles P-C4'-P energy: -40.221 tors. eta vs tors. theta energy: -80.198 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1103.537708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.537708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.337708 (E_RNA) where: Base-Base interactions energy: -638.392 where: short stacking energy: -261.466 Base-Backbone interact. energy: -0.522 local terms energy: -286.424369 where: bonds (distance) C4'-P energy: -61.109 bonds (distance) P-C4' energy: -55.813 flat angles C4'-P-C4' energy: -59.098 flat angles P-C4'-P energy: -37.389 tors. eta vs tors. theta energy: -73.015 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1086.007625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.007625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.807625 (E_RNA) where: Base-Base interactions energy: -652.548 where: short stacking energy: -253.895 Base-Backbone interact. energy: -0.908 local terms energy: -254.351300 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -61.032 flat angles P-C4'-P energy: -38.052 tors. eta vs tors. theta energy: -63.336 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1077.779812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.779812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.579812 (E_RNA) where: Base-Base interactions energy: -611.705 where: short stacking energy: -258.025 Base-Backbone interact. energy: -1.473 local terms energy: -286.402444 where: bonds (distance) C4'-P energy: -58.385 bonds (distance) P-C4' energy: -51.040 flat angles C4'-P-C4' energy: -61.984 flat angles P-C4'-P energy: -39.791 tors. eta vs tors. theta energy: -75.202 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1021.832547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.832547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.232547 (E_RNA) where: Base-Base interactions energy: -589.506 where: short stacking energy: -236.264 Base-Backbone interact. energy: 1.110 local terms energy: -258.837155 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -57.898 flat angles P-C4'-P energy: -38.368 tors. eta vs tors. theta energy: -72.220 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -981.458290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.458290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.858290 (E_RNA) where: Base-Base interactions energy: -560.352 where: short stacking energy: -216.947 Base-Backbone interact. energy: -0.232 local terms energy: -246.273715 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -54.434 flat angles C4'-P-C4' energy: -52.307 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -59.916 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -947.299084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.299084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.099084 (E_RNA) where: Base-Base interactions energy: -538.466 where: short stacking energy: -215.246 Base-Backbone interact. energy: 1.349 local terms energy: -231.981844 where: bonds (distance) C4'-P energy: -45.916 bonds (distance) P-C4' energy: -55.265 flat angles C4'-P-C4' energy: -43.797 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -57.220 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -946.976322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.976322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.576322 (E_RNA) where: Base-Base interactions energy: -541.911 where: short stacking energy: -209.306 Base-Backbone interact. energy: 0.394 local terms energy: -229.059507 where: bonds (distance) C4'-P energy: -53.296 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -54.584 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -56.525 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -921.358020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.358020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.358020 (E_RNA) where: Base-Base interactions energy: -522.814 where: short stacking energy: -184.766 Base-Backbone interact. energy: -0.532 local terms energy: -218.012294 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -52.731 flat angles C4'-P-C4' energy: -54.807 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -860.853556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.853556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.653556 (E_RNA) where: Base-Base interactions energy: -502.686 where: short stacking energy: -184.896 Base-Backbone interact. energy: -1.553 local terms energy: -187.415249 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -44.810 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -45.173 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1140.893432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.893432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.693432 (E_RNA) where: Base-Base interactions energy: -665.574 where: short stacking energy: -272.034 Base-Backbone interact. energy: -0.436 local terms energy: -296.683701 where: bonds (distance) C4'-P energy: -53.366 bonds (distance) P-C4' energy: -57.196 flat angles C4'-P-C4' energy: -60.797 flat angles P-C4'-P energy: -44.794 tors. eta vs tors. theta energy: -80.530 Dist. restrs. and SS energy: -178.200 (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: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1137.778751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.778751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.778751 (E_RNA) where: Base-Base interactions energy: -662.078 where: short stacking energy: -264.693 Base-Backbone interact. energy: -1.155 local terms energy: -294.545738 where: bonds (distance) C4'-P energy: -54.643 bonds (distance) P-C4' energy: -49.905 flat angles C4'-P-C4' energy: -67.513 flat angles P-C4'-P energy: -39.022 tors. eta vs tors. theta energy: -83.463 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1092.493838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.493838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.293838 (E_RNA) where: Base-Base interactions energy: -639.648 where: short stacking energy: -266.807 Base-Backbone interact. energy: -0.168 local terms energy: -274.477208 where: bonds (distance) C4'-P energy: -50.657 bonds (distance) P-C4' energy: -50.375 flat angles C4'-P-C4' energy: -60.406 flat angles P-C4'-P energy: -35.995 tors. eta vs tors. theta energy: -77.045 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1080.651304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.651304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.651304 (E_RNA) where: Base-Base interactions energy: -607.389 where: short stacking energy: -263.704 Base-Backbone interact. energy: -0.624 local terms energy: -292.639087 where: bonds (distance) C4'-P energy: -51.871 bonds (distance) P-C4' energy: -60.514 flat angles C4'-P-C4' energy: -60.045 flat angles P-C4'-P energy: -38.627 tors. eta vs tors. theta energy: -81.582 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1033.687285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.687285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.687285 (E_RNA) where: Base-Base interactions energy: -590.430 where: short stacking energy: -242.086 Base-Backbone interact. energy: -0.381 local terms energy: -262.876530 where: bonds (distance) C4'-P energy: -52.804 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -51.721 flat angles P-C4'-P energy: -39.196 tors. eta vs tors. theta energy: -70.539 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -983.003926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.003926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.803926 (E_RNA) where: Base-Base interactions energy: -551.975 where: short stacking energy: -219.088 Base-Backbone interact. energy: 0.511 local terms energy: -253.339831 where: bonds (distance) C4'-P energy: -52.002 bonds (distance) P-C4' energy: -51.400 flat angles C4'-P-C4' energy: -52.686 flat angles P-C4'-P energy: -37.389 tors. eta vs tors. theta energy: -59.863 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -962.954161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.954161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.754161 (E_RNA) where: Base-Base interactions energy: -556.594 where: short stacking energy: -217.539 Base-Backbone interact. energy: 0.797 local terms energy: -228.956981 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -38.181 flat angles C4'-P-C4' energy: -53.668 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -68.029 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -962.282737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.282737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.482737 (E_RNA) where: Base-Base interactions energy: -547.987 where: short stacking energy: -214.197 Base-Backbone interact. energy: -1.107 local terms energy: -240.388568 where: bonds (distance) C4'-P energy: -54.295 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -51.044 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -63.192 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -916.948677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.948677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.148677 (E_RNA) where: Base-Base interactions energy: -541.349 where: short stacking energy: -201.456 Base-Backbone interact. energy: -1.770 local terms energy: -201.030282 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -37.402 flat angles C4'-P-C4' energy: -57.997 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -54.858 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -917.638084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.638084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.838084 (E_RNA) where: Base-Base interactions energy: -513.319 where: short stacking energy: -197.433 Base-Backbone interact. energy: -0.359 local terms energy: -231.160065 where: bonds (distance) C4'-P energy: -50.410 bonds (distance) P-C4' energy: -40.607 flat angles C4'-P-C4' energy: -47.958 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -56.518 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1135.488852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.488852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.488852 (E_RNA) where: Base-Base interactions energy: -671.080 where: short stacking energy: -272.732 Base-Backbone interact. energy: -1.222 local terms energy: -283.187501 where: bonds (distance) C4'-P energy: -50.653 bonds (distance) P-C4' energy: -57.920 flat angles C4'-P-C4' energy: -60.005 flat angles P-C4'-P energy: -38.618 tors. eta vs tors. theta energy: -75.991 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1126.311959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.311959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.311959 (E_RNA) where: Base-Base interactions energy: -665.663 where: short stacking energy: -257.391 Base-Backbone interact. energy: 1.847 local terms energy: -282.495631 where: bonds (distance) C4'-P energy: -51.802 bonds (distance) P-C4' energy: -52.076 flat angles C4'-P-C4' energy: -65.446 flat angles P-C4'-P energy: -36.346 tors. eta vs tors. theta energy: -76.825 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1073.322685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.322685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.122685 (E_RNA) where: Base-Base interactions energy: -623.275 where: short stacking energy: -261.211 Base-Backbone interact. energy: 0.278 local terms energy: -272.125313 where: bonds (distance) C4'-P energy: -46.762 bonds (distance) P-C4' energy: -48.198 flat angles C4'-P-C4' energy: -61.525 flat angles P-C4'-P energy: -40.803 tors. eta vs tors. theta energy: -74.837 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1079.389574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.389574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.389574 (E_RNA) where: Base-Base interactions energy: -614.595 where: short stacking energy: -244.682 Base-Backbone interact. energy: -1.341 local terms energy: -283.453548 where: bonds (distance) C4'-P energy: -51.781 bonds (distance) P-C4' energy: -59.757 flat angles C4'-P-C4' energy: -62.934 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -73.824 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1024.488412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.488412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.488412 (E_RNA) where: Base-Base interactions energy: -588.789 where: short stacking energy: -252.150 Base-Backbone interact. energy: -1.930 local terms energy: -262.769300 where: bonds (distance) C4'-P energy: -46.492 bonds (distance) P-C4' energy: -52.114 flat angles C4'-P-C4' energy: -57.497 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -75.018 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -968.905741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.905741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.705741 (E_RNA) where: Base-Base interactions energy: -542.542 where: short stacking energy: -203.353 Base-Backbone interact. energy: 1.926 local terms energy: -250.089271 where: bonds (distance) C4'-P energy: -53.094 bonds (distance) P-C4' energy: -55.150 flat angles C4'-P-C4' energy: -53.415 flat angles P-C4'-P energy: -35.782 tors. eta vs tors. theta energy: -52.647 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -967.700852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.700852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.500852 (E_RNA) where: Base-Base interactions energy: -565.739 where: short stacking energy: -223.158 Base-Backbone interact. energy: -0.037 local terms energy: -232.725227 where: bonds (distance) C4'-P energy: -43.201 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -53.501 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -64.879 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -946.267919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.267919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.067919 (E_RNA) where: Base-Base interactions energy: -542.278 where: short stacking energy: -202.702 Base-Backbone interact. energy: -1.908 local terms energy: -232.882396 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -53.294 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -56.893 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -881.978677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.978677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.178677 (E_RNA) where: Base-Base interactions energy: -523.794 where: short stacking energy: -187.490 Base-Backbone interact. energy: 7.324 local terms energy: -192.708675 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -897.372422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.372422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.172422 (E_RNA) where: Base-Base interactions energy: -504.158 where: short stacking energy: -187.233 Base-Backbone interact. energy: -0.891 local terms energy: -214.123527 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -55.255 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1156.983881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.983881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.983881 (E_RNA) where: Base-Base interactions energy: -693.094 where: short stacking energy: -292.955 Base-Backbone interact. energy: -0.107 local terms energy: -283.782363 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -47.255 flat angles C4'-P-C4' energy: -60.008 flat angles P-C4'-P energy: -44.139 tors. eta vs tors. theta energy: -85.302 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1115.202849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.202849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.002849 (E_RNA) where: Base-Base interactions energy: -661.220 where: short stacking energy: -253.144 Base-Backbone interact. energy: -1.527 local terms energy: -274.256274 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -64.461 flat angles P-C4'-P energy: -39.698 tors. eta vs tors. theta energy: -73.682 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1089.988881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.988881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.388881 (E_RNA) where: Base-Base interactions energy: -637.654 where: short stacking energy: -255.011 Base-Backbone interact. energy: -0.439 local terms energy: -277.296077 where: bonds (distance) C4'-P energy: -48.568 bonds (distance) P-C4' energy: -56.318 flat angles C4'-P-C4' energy: -54.755 flat angles P-C4'-P energy: -37.686 tors. eta vs tors. theta energy: -79.970 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1083.410829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.410829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.610829 (E_RNA) where: Base-Base interactions energy: -639.688 where: short stacking energy: -258.852 Base-Backbone interact. energy: 0.287 local terms energy: -271.209552 where: bonds (distance) C4'-P energy: -42.960 bonds (distance) P-C4' energy: -50.896 flat angles C4'-P-C4' energy: -61.021 flat angles P-C4'-P energy: -44.505 tors. eta vs tors. theta energy: -71.828 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1052.714196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.714196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.314196 (E_RNA) where: Base-Base interactions energy: -603.626 where: short stacking energy: -251.281 Base-Backbone interact. energy: -1.384 local terms energy: -271.303615 where: bonds (distance) C4'-P energy: -56.944 bonds (distance) P-C4' energy: -50.999 flat angles C4'-P-C4' energy: -60.013 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -69.694 Dist. restrs. and SS energy: -176.400 (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: 432 Temperature: 1.150000 Total energy: -975.721992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.721992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.521992 (E_RNA) where: Base-Base interactions energy: -547.525 where: short stacking energy: -229.008 Base-Backbone interact. energy: 0.218 local terms energy: -250.214619 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -57.127 flat angles C4'-P-C4' energy: -58.248 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -62.174 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -995.858507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.858507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.458507 (E_RNA) where: Base-Base interactions energy: -554.639 where: short stacking energy: -225.830 Base-Backbone interact. energy: -1.164 local terms energy: -263.656072 where: bonds (distance) C4'-P energy: -52.240 bonds (distance) P-C4' energy: -55.975 flat angles C4'-P-C4' energy: -60.965 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -65.422 Dist. restrs. and SS energy: -176.400 (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: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -936.367092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.367092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.167092 (E_RNA) where: Base-Base interactions energy: -520.740 where: short stacking energy: -203.167 Base-Backbone interact. energy: -1.089 local terms energy: -236.338102 where: bonds (distance) C4'-P energy: -45.474 bonds (distance) P-C4' energy: -48.358 flat angles C4'-P-C4' energy: -50.351 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -58.503 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -945.477493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.477493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.877493 (E_RNA) where: Base-Base interactions energy: -534.059 where: short stacking energy: -223.020 Base-Backbone interact. energy: -1.086 local terms energy: -235.732467 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -49.700 flat angles C4'-P-C4' energy: -57.120 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -68.733 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -879.055599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.055599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.255599 (E_RNA) where: Base-Base interactions energy: -514.159 where: short stacking energy: -197.534 Base-Backbone interact. energy: 7.205 local terms energy: -199.301632 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -44.044 flat angles P-C4'-P energy: -37.677 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1143.531706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.531706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.131706 (E_RNA) where: Base-Base interactions energy: -671.892 where: short stacking energy: -272.882 Base-Backbone interact. energy: -0.471 local terms energy: -294.769136 where: bonds (distance) C4'-P energy: -52.081 bonds (distance) P-C4' energy: -55.059 flat angles C4'-P-C4' energy: -63.940 flat angles P-C4'-P energy: -43.967 tors. eta vs tors. theta energy: -79.722 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1109.474444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.474444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.074444 (E_RNA) where: Base-Base interactions energy: -653.338 where: short stacking energy: -256.031 Base-Backbone interact. energy: -0.122 local terms energy: -279.614508 where: bonds (distance) C4'-P energy: -53.670 bonds (distance) P-C4' energy: -55.928 flat angles C4'-P-C4' energy: -50.734 flat angles P-C4'-P energy: -40.021 tors. eta vs tors. theta energy: -79.261 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1065.749065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.749065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.749065 (E_RNA) where: Base-Base interactions energy: -626.298 where: short stacking energy: -253.700 Base-Backbone interact. energy: 3.629 local terms energy: -263.079772 where: bonds (distance) C4'-P energy: -56.963 bonds (distance) P-C4' energy: -48.431 flat angles C4'-P-C4' energy: -56.882 flat angles P-C4'-P energy: -37.261 tors. eta vs tors. theta energy: -63.543 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1099.176362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.176362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.176362 (E_RNA) where: Base-Base interactions energy: -631.266 where: short stacking energy: -260.257 Base-Backbone interact. energy: 0.144 local terms energy: -288.054638 where: bonds (distance) C4'-P energy: -52.852 bonds (distance) P-C4' energy: -55.438 flat angles C4'-P-C4' energy: -66.127 flat angles P-C4'-P energy: -38.573 tors. eta vs tors. theta energy: -75.065 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1028.235737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.235737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.235737 (E_RNA) where: Base-Base interactions energy: -589.342 where: short stacking energy: -236.117 Base-Backbone interact. energy: 0.262 local terms energy: -259.155312 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -54.149 flat angles C4'-P-C4' energy: -51.968 flat angles P-C4'-P energy: -39.560 tors. eta vs tors. theta energy: -73.183 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -987.377032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.377032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.177032 (E_RNA) where: Base-Base interactions energy: -538.455 where: short stacking energy: -210.839 Base-Backbone interact. energy: -1.944 local terms energy: -268.777645 where: bonds (distance) C4'-P energy: -46.545 bonds (distance) P-C4' energy: -54.887 flat angles C4'-P-C4' energy: -60.848 flat angles P-C4'-P energy: -41.582 tors. eta vs tors. theta energy: -64.915 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -976.230227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.230227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.830227 (E_RNA) where: Base-Base interactions energy: -555.193 where: short stacking energy: -223.996 Base-Backbone interact. energy: -0.506 local terms energy: -244.131224 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -54.056 flat angles C4'-P-C4' energy: -44.855 flat angles P-C4'-P energy: -36.446 tors. eta vs tors. theta energy: -63.751 Dist. restrs. and SS energy: -176.400 (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: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -952.470089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.470089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.070089 (E_RNA) where: Base-Base interactions energy: -536.960 where: short stacking energy: -204.143 Base-Backbone interact. energy: -1.240 local terms energy: -237.870077 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -54.411 flat angles C4'-P-C4' energy: -47.282 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -57.882 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -953.307900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.307900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.107900 (E_RNA) where: Base-Base interactions energy: -554.000 where: short stacking energy: -207.743 Base-Backbone interact. energy: -0.810 local terms energy: -220.297716 where: bonds (distance) C4'-P energy: -47.358 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -50.204 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -902.507480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.507480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.107480 (E_RNA) where: Base-Base interactions energy: -516.959 where: short stacking energy: -192.362 Base-Backbone interact. energy: -0.848 local terms energy: -208.300155 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -49.648 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -45.388 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1152.050837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.050837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.650837 (E_RNA) where: Base-Base interactions energy: -685.988 where: short stacking energy: -277.143 Base-Backbone interact. energy: 1.349 local terms energy: -291.011932 where: bonds (distance) C4'-P energy: -53.534 bonds (distance) P-C4' energy: -58.604 flat angles C4'-P-C4' energy: -62.645 flat angles P-C4'-P energy: -36.937 tors. eta vs tors. theta energy: -79.293 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1133.053255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.053255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.053255 (E_RNA) where: Base-Base interactions energy: -665.493 where: short stacking energy: -267.793 Base-Backbone interact. energy: -1.478 local terms energy: -286.082396 where: bonds (distance) C4'-P energy: -47.869 bonds (distance) P-C4' energy: -64.925 flat angles C4'-P-C4' energy: -56.714 flat angles P-C4'-P energy: -43.029 tors. eta vs tors. theta energy: -73.545 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1098.045907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.045907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.845907 (E_RNA) where: Base-Base interactions energy: -650.210 where: short stacking energy: -275.013 Base-Backbone interact. energy: -1.189 local terms energy: -268.447121 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -59.462 flat angles P-C4'-P energy: -39.335 tors. eta vs tors. theta energy: -72.897 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1043.054897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.054897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.854897 (E_RNA) where: Base-Base interactions energy: -598.947 where: short stacking energy: -242.142 Base-Backbone interact. energy: -0.317 local terms energy: -265.591078 where: bonds (distance) C4'-P energy: -53.640 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -58.445 flat angles P-C4'-P energy: -42.291 tors. eta vs tors. theta energy: -62.697 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1023.628065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.628065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.228065 (E_RNA) where: Base-Base interactions energy: -606.156 where: short stacking energy: -240.887 Base-Backbone interact. energy: -1.134 local terms energy: -239.938575 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -46.184 flat angles C4'-P-C4' energy: -55.004 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -71.348 Dist. restrs. and SS energy: -176.400 (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: 434 Temperature: 1.150000 Total energy: -991.520885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.520885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.320885 (E_RNA) where: Base-Base interactions energy: -568.647 where: short stacking energy: -229.146 Base-Backbone interact. energy: -1.029 local terms energy: -243.645288 where: bonds (distance) C4'-P energy: -47.845 bonds (distance) P-C4' energy: -52.421 flat angles C4'-P-C4' energy: -51.524 flat angles P-C4'-P energy: -31.238 tors. eta vs tors. theta energy: -60.617 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -966.078404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.078404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.678404 (E_RNA) where: Base-Base interactions energy: -555.158 where: short stacking energy: -227.608 Base-Backbone interact. energy: 0.306 local terms energy: -234.826467 where: bonds (distance) C4'-P energy: -43.901 bonds (distance) P-C4' energy: -47.936 flat angles C4'-P-C4' energy: -48.427 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -62.179 Dist. restrs. and SS energy: -176.400 (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: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -949.275851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.275851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.075851 (E_RNA) where: Base-Base interactions energy: -548.141 where: short stacking energy: -210.648 Base-Backbone interact. energy: -0.418 local terms energy: -222.517289 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -59.267 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -920.799260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.799260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.199260 (E_RNA) where: Base-Base interactions energy: -520.864 where: short stacking energy: -192.205 Base-Backbone interact. energy: -1.503 local terms energy: -223.832128 where: bonds (distance) C4'-P energy: -49.282 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -52.084 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -896.087967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.087967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.287967 (E_RNA) where: Base-Base interactions energy: -486.092 where: short stacking energy: -190.494 Base-Backbone interact. energy: 1.809 local terms energy: -239.005247 where: bonds (distance) C4'-P energy: -48.917 bonds (distance) P-C4' energy: -49.616 flat angles C4'-P-C4' energy: -51.449 flat angles P-C4'-P energy: -36.667 tors. eta vs tors. theta energy: -52.356 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1149.225198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.225198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.025198 (E_RNA) where: Base-Base interactions energy: -663.707 where: short stacking energy: -275.322 Base-Backbone interact. energy: -0.792 local terms energy: -306.526570 where: bonds (distance) C4'-P energy: -56.760 bonds (distance) P-C4' energy: -61.072 flat angles C4'-P-C4' energy: -64.774 flat angles P-C4'-P energy: -43.502 tors. eta vs tors. theta energy: -80.420 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1104.642382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.642382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.642382 (E_RNA) where: Base-Base interactions energy: -636.109 where: short stacking energy: -246.937 Base-Backbone interact. energy: -1.441 local terms energy: -287.091671 where: bonds (distance) C4'-P energy: -49.966 bonds (distance) P-C4' energy: -55.128 flat angles C4'-P-C4' energy: -57.242 flat angles P-C4'-P energy: -44.011 tors. eta vs tors. theta energy: -80.745 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1088.612264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.612264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.612264 (E_RNA) where: Base-Base interactions energy: -638.350 where: short stacking energy: -253.340 Base-Backbone interact. energy: -1.323 local terms energy: -268.939848 where: bonds (distance) C4'-P energy: -59.596 bonds (distance) P-C4' energy: -49.349 flat angles C4'-P-C4' energy: -51.411 flat angles P-C4'-P energy: -39.018 tors. eta vs tors. theta energy: -69.566 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1051.045223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.045223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.645223 (E_RNA) where: Base-Base interactions energy: -599.246 where: short stacking energy: -249.136 Base-Backbone interact. energy: -2.092 local terms energy: -273.307781 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -54.815 flat angles C4'-P-C4' energy: -59.979 flat angles P-C4'-P energy: -42.555 tors. eta vs tors. theta energy: -76.594 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1015.277028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.277028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.477028 (E_RNA) where: Base-Base interactions energy: -583.751 where: short stacking energy: -240.928 Base-Backbone interact. energy: -2.424 local terms energy: -256.302840 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -57.129 flat angles P-C4'-P energy: -44.184 tors. eta vs tors. theta energy: -60.795 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -981.368569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.368569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.368569 (E_RNA) where: Base-Base interactions energy: -558.617 where: short stacking energy: -223.604 Base-Backbone interact. energy: 0.465 local terms energy: -243.217013 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -44.290 flat angles C4'-P-C4' energy: -50.957 flat angles P-C4'-P energy: -42.108 tors. eta vs tors. theta energy: -58.809 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -946.611342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.611342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.411342 (E_RNA) where: Base-Base interactions energy: -532.325 where: short stacking energy: -220.462 Base-Backbone interact. energy: 5.891 local terms energy: -241.977004 where: bonds (distance) C4'-P energy: -48.996 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -55.651 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -57.827 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -964.834504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.834504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.634504 (E_RNA) where: Base-Base interactions energy: -549.095 where: short stacking energy: -220.115 Base-Backbone interact. energy: -1.100 local terms energy: -236.439581 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -54.908 flat angles P-C4'-P energy: -37.304 tors. eta vs tors. theta energy: -62.864 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -899.214285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.214285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.614285 (E_RNA) where: Base-Base interactions energy: -497.347 where: short stacking energy: -188.051 Base-Backbone interact. energy: -1.267 local terms energy: -226.001166 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -52.764 flat angles C4'-P-C4' energy: -42.831 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -53.139 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -900.202479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.202479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.402479 (E_RNA) where: Base-Base interactions energy: -510.747 where: short stacking energy: -189.492 Base-Backbone interact. energy: -2.265 local terms energy: -214.390932 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -56.131 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1143.030401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.030401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.830401 (E_RNA) where: Base-Base interactions energy: -668.683 where: short stacking energy: -270.345 Base-Backbone interact. energy: -2.420 local terms energy: -293.727601 where: bonds (distance) C4'-P energy: -53.759 bonds (distance) P-C4' energy: -54.315 flat angles C4'-P-C4' energy: -63.035 flat angles P-C4'-P energy: -48.305 tors. eta vs tors. theta energy: -74.313 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1101.257068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.257068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.257068 (E_RNA) where: Base-Base interactions energy: -641.504 where: short stacking energy: -251.817 Base-Backbone interact. energy: 0.240 local terms energy: -279.993601 where: bonds (distance) C4'-P energy: -60.685 bonds (distance) P-C4' energy: -49.214 flat angles C4'-P-C4' energy: -59.698 flat angles P-C4'-P energy: -39.892 tors. eta vs tors. theta energy: -70.505 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1073.393355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.393355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.393355 (E_RNA) where: Base-Base interactions energy: -619.796 where: short stacking energy: -248.709 Base-Backbone interact. energy: -1.002 local terms energy: -272.596111 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -58.122 flat angles P-C4'-P energy: -46.356 tors. eta vs tors. theta energy: -75.087 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1053.899093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.899093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.499093 (E_RNA) where: Base-Base interactions energy: -613.469 where: short stacking energy: -257.885 Base-Backbone interact. energy: -1.072 local terms energy: -262.958265 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -56.803 flat angles P-C4'-P energy: -42.103 tors. eta vs tors. theta energy: -81.197 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1048.289724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.289724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.089724 (E_RNA) where: Base-Base interactions energy: -601.027 where: short stacking energy: -246.343 Base-Backbone interact. energy: -0.209 local terms energy: -268.853614 where: bonds (distance) C4'-P energy: -51.942 bonds (distance) P-C4' energy: -50.776 flat angles C4'-P-C4' energy: -45.400 flat angles P-C4'-P energy: -39.601 tors. eta vs tors. theta energy: -81.134 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -986.812602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.812602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.212602 (E_RNA) where: Base-Base interactions energy: -552.822 where: short stacking energy: -213.817 Base-Backbone interact. energy: -1.542 local terms energy: -257.848513 where: bonds (distance) C4'-P energy: -54.452 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -60.317 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -61.460 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -998.847977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.847977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.447977 (E_RNA) where: Base-Base interactions energy: -559.568 where: short stacking energy: -239.388 Base-Backbone interact. energy: -1.655 local terms energy: -261.224514 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -56.636 flat angles P-C4'-P energy: -35.683 tors. eta vs tors. theta energy: -74.141 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -934.581615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.581615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.981615 (E_RNA) where: Base-Base interactions energy: -524.581 where: short stacking energy: -205.974 Base-Backbone interact. energy: 1.311 local terms energy: -236.712205 where: bonds (distance) C4'-P energy: -45.196 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -49.663 flat angles P-C4'-P energy: -37.690 tors. eta vs tors. theta energy: -58.900 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -932.796733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.796733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.796733 (E_RNA) where: Base-Base interactions energy: -519.732 where: short stacking energy: -198.689 Base-Backbone interact. energy: -0.246 local terms energy: -232.818494 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -33.448 flat angles C4'-P-C4' energy: -57.808 flat angles P-C4'-P energy: -39.124 tors. eta vs tors. theta energy: -58.811 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -869.407333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.407333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.007333 (E_RNA) where: Base-Base interactions energy: -489.694 where: short stacking energy: -174.767 Base-Backbone interact. energy: 4.983 local terms energy: -208.295915 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -56.783 flat angles P-C4'-P energy: -34.817 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1143.038133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.038133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.438133 (E_RNA) where: Base-Base interactions energy: -669.588 where: short stacking energy: -272.928 Base-Backbone interact. energy: -1.239 local terms energy: -297.611218 where: bonds (distance) C4'-P energy: -56.888 bonds (distance) P-C4' energy: -60.000 flat angles C4'-P-C4' energy: -60.126 flat angles P-C4'-P energy: -37.911 tors. eta vs tors. theta energy: -82.686 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1108.655933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.655933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.655933 (E_RNA) where: Base-Base interactions energy: -631.557 where: short stacking energy: -261.210 Base-Backbone interact. energy: -1.802 local terms energy: -295.296736 where: bonds (distance) C4'-P energy: -58.082 bonds (distance) P-C4' energy: -58.049 flat angles C4'-P-C4' energy: -60.736 flat angles P-C4'-P energy: -42.073 tors. eta vs tors. theta energy: -76.358 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1079.219137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.219137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.219137 (E_RNA) where: Base-Base interactions energy: -623.934 where: short stacking energy: -247.270 Base-Backbone interact. energy: -0.997 local terms energy: -274.288122 where: bonds (distance) C4'-P energy: -57.125 bonds (distance) P-C4' energy: -51.148 flat angles C4'-P-C4' energy: -58.034 flat angles P-C4'-P energy: -35.180 tors. eta vs tors. theta energy: -72.801 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1054.133401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.133401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.733401 (E_RNA) where: Base-Base interactions energy: -597.141 where: short stacking energy: -234.196 Base-Backbone interact. energy: -0.248 local terms energy: -280.344159 where: bonds (distance) C4'-P energy: -55.156 bonds (distance) P-C4' energy: -52.770 flat angles C4'-P-C4' energy: -59.483 flat angles P-C4'-P energy: -38.438 tors. eta vs tors. theta energy: -74.497 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1038.702945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.702945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.702945 (E_RNA) where: Base-Base interactions energy: -606.630 where: short stacking energy: -230.695 Base-Backbone interact. energy: -2.397 local terms energy: -249.675686 where: bonds (distance) C4'-P energy: -53.302 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -59.508 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -63.891 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -998.998283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.998283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.598283 (E_RNA) where: Base-Base interactions energy: -561.967 where: short stacking energy: -240.037 Base-Backbone interact. energy: -1.162 local terms energy: -259.468945 where: bonds (distance) C4'-P energy: -51.316 bonds (distance) P-C4' energy: -55.841 flat angles C4'-P-C4' energy: -58.179 flat angles P-C4'-P energy: -32.688 tors. eta vs tors. theta energy: -61.444 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -947.911443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.911443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.911443 (E_RNA) where: Base-Base interactions energy: -536.189 where: short stacking energy: -211.388 Base-Backbone interact. energy: 1.715 local terms energy: -233.436584 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -50.529 flat angles C4'-P-C4' energy: -57.999 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -58.981 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -930.619886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.619886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.019886 (E_RNA) where: Base-Base interactions energy: -528.611 where: short stacking energy: -207.403 Base-Backbone interact. energy: 1.703 local terms energy: -229.112206 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -47.294 flat angles C4'-P-C4' energy: -45.750 flat angles P-C4'-P energy: -38.508 tors. eta vs tors. theta energy: -57.843 Dist. restrs. and SS energy: -174.600 (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: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -915.127219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.127219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.927219 (E_RNA) where: Base-Base interactions energy: -521.003 where: short stacking energy: -193.695 Base-Backbone interact. energy: -1.624 local terms energy: -214.299518 where: bonds (distance) C4'-P energy: -49.963 bonds (distance) P-C4' energy: -36.953 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -52.693 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -894.413706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.413706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.413706 (E_RNA) where: Base-Base interactions energy: -521.839 where: short stacking energy: -185.737 Base-Backbone interact. energy: -1.416 local terms energy: -200.158783 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -48.881 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1096.843707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.843707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.843707 (E_RNA) where: Base-Base interactions energy: -646.377 where: short stacking energy: -255.873 Base-Backbone interact. energy: -0.848 local terms energy: -269.618628 where: bonds (distance) C4'-P energy: -49.055 bonds (distance) P-C4' energy: -56.470 flat angles C4'-P-C4' energy: -55.568 flat angles P-C4'-P energy: -39.532 tors. eta vs tors. theta energy: -68.994 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1132.826472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.826472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.026472 (E_RNA) where: Base-Base interactions energy: -665.108 where: short stacking energy: -275.852 Base-Backbone interact. energy: -0.692 local terms energy: -294.225978 where: bonds (distance) C4'-P energy: -53.792 bonds (distance) P-C4' energy: -53.086 flat angles C4'-P-C4' energy: -57.895 flat angles P-C4'-P energy: -43.651 tors. eta vs tors. theta energy: -85.802 Dist. restrs. and SS energy: -172.800 (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: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1086.986739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.986739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.786739 (E_RNA) where: Base-Base interactions energy: -645.253 where: short stacking energy: -251.603 Base-Backbone interact. energy: 1.798 local terms energy: -265.331731 where: bonds (distance) C4'-P energy: -47.079 bonds (distance) P-C4' energy: -49.473 flat angles C4'-P-C4' energy: -57.901 flat angles P-C4'-P energy: -38.291 tors. eta vs tors. theta energy: -72.587 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1060.944416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.944416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.144416 (E_RNA) where: Base-Base interactions energy: -614.631 where: short stacking energy: -257.114 Base-Backbone interact. energy: 1.011 local terms energy: -274.524521 where: bonds (distance) C4'-P energy: -53.604 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -52.459 flat angles P-C4'-P energy: -43.807 tors. eta vs tors. theta energy: -73.981 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1038.789854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.789854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.189854 (E_RNA) where: Base-Base interactions energy: -592.326 where: short stacking energy: -234.320 Base-Backbone interact. energy: -0.056 local terms energy: -271.807813 where: bonds (distance) C4'-P energy: -53.644 bonds (distance) P-C4' energy: -49.367 flat angles C4'-P-C4' energy: -58.737 flat angles P-C4'-P energy: -36.839 tors. eta vs tors. theta energy: -73.222 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -970.876375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.876375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.476375 (E_RNA) where: Base-Base interactions energy: -558.179 where: short stacking energy: -194.803 Base-Backbone interact. energy: -0.467 local terms energy: -235.831128 where: bonds (distance) C4'-P energy: -49.723 bonds (distance) P-C4' energy: -55.493 flat angles C4'-P-C4' energy: -52.621 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -59.391 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -965.493918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.493918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.093918 (E_RNA) where: Base-Base interactions energy: -560.469 where: short stacking energy: -229.411 Base-Backbone interact. energy: -0.521 local terms energy: -228.103371 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -45.104 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -64.287 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -954.358474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.358474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.958474 (E_RNA) where: Base-Base interactions energy: -539.865 where: short stacking energy: -211.925 Base-Backbone interact. energy: -0.238 local terms energy: -246.855437 where: bonds (distance) C4'-P energy: -51.610 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -57.043 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -61.208 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -944.502623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.502623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.902623 (E_RNA) where: Base-Base interactions energy: -542.413 where: short stacking energy: -203.044 Base-Backbone interact. energy: 0.636 local terms energy: -228.124942 where: bonds (distance) C4'-P energy: -47.359 bonds (distance) P-C4' energy: -41.642 flat angles C4'-P-C4' energy: -52.976 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -55.791 Dist. restrs. and SS energy: -174.600 (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: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -887.998039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.998039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.798039 (E_RNA) where: Base-Base interactions energy: -507.334 where: short stacking energy: -196.058 Base-Backbone interact. energy: -0.537 local terms energy: -201.926413 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -50.165 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1102.349185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.349185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.949185 (E_RNA) where: Base-Base interactions energy: -641.871 where: short stacking energy: -248.369 Base-Backbone interact. energy: 0.432 local terms energy: -284.510508 where: bonds (distance) C4'-P energy: -59.508 bonds (distance) P-C4' energy: -57.246 flat angles C4'-P-C4' energy: -56.714 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -74.328 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1139.099129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.099129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.699129 (E_RNA) where: Base-Base interactions energy: -659.322 where: short stacking energy: -283.969 Base-Backbone interact. energy: 0.519 local terms energy: -303.895724 where: bonds (distance) C4'-P energy: -53.778 bonds (distance) P-C4' energy: -59.822 flat angles C4'-P-C4' energy: -58.766 flat angles P-C4'-P energy: -44.674 tors. eta vs tors. theta energy: -86.856 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1096.321593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.321593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.321593 (E_RNA) where: Base-Base interactions energy: -630.262 where: short stacking energy: -263.433 Base-Backbone interact. energy: -0.224 local terms energy: -285.835127 where: bonds (distance) C4'-P energy: -52.339 bonds (distance) P-C4' energy: -61.093 flat angles C4'-P-C4' energy: -50.435 flat angles P-C4'-P energy: -40.642 tors. eta vs tors. theta energy: -81.326 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1056.865214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.865214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.865214 (E_RNA) where: Base-Base interactions energy: -611.040 where: short stacking energy: -244.773 Base-Backbone interact. energy: -0.162 local terms energy: -265.663134 where: bonds (distance) C4'-P energy: -51.772 bonds (distance) P-C4' energy: -52.493 flat angles C4'-P-C4' energy: -58.690 flat angles P-C4'-P energy: -36.450 tors. eta vs tors. theta energy: -66.258 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1045.224437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.224437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.824437 (E_RNA) where: Base-Base interactions energy: -610.762 where: short stacking energy: -257.473 Base-Backbone interact. energy: -1.429 local terms energy: -256.634196 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -46.534 flat angles C4'-P-C4' energy: -60.464 flat angles P-C4'-P energy: -35.528 tors. eta vs tors. theta energy: -65.217 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -964.485217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.485217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.085217 (E_RNA) where: Base-Base interactions energy: -534.423 where: short stacking energy: -209.502 Base-Backbone interact. energy: -1.437 local terms energy: -252.225298 where: bonds (distance) C4'-P energy: -43.489 bonds (distance) P-C4' energy: -56.834 flat angles C4'-P-C4' energy: -58.042 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -59.979 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -962.626882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.626882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.626882 (E_RNA) where: Base-Base interactions energy: -545.735 where: short stacking energy: -198.763 Base-Backbone interact. energy: -1.220 local terms energy: -235.671515 where: bonds (distance) C4'-P energy: -51.694 bonds (distance) P-C4' energy: -41.851 flat angles C4'-P-C4' energy: -52.632 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -59.635 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -950.438603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.438603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.038603 (E_RNA) where: Base-Base interactions energy: -542.769 where: short stacking energy: -210.690 Base-Backbone interact. energy: -1.224 local terms energy: -230.044986 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -46.294 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -65.724 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -961.131751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.131751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.931751 (E_RNA) where: Base-Base interactions energy: -556.587 where: short stacking energy: -220.289 Base-Backbone interact. energy: 0.514 local terms energy: -226.858723 where: bonds (distance) C4'-P energy: -36.022 bonds (distance) P-C4' energy: -39.020 flat angles C4'-P-C4' energy: -55.716 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -62.884 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -914.548025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.548025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.748025 (E_RNA) where: Base-Base interactions energy: -520.347 where: short stacking energy: -201.725 Base-Backbone interact. energy: -0.929 local terms energy: -220.471366 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -50.914 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -53.186 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1134.522691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.522691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.122691 (E_RNA) where: Base-Base interactions energy: -675.057 where: short stacking energy: -266.929 Base-Backbone interact. energy: -0.781 local terms energy: -282.283971 where: bonds (distance) C4'-P energy: -46.633 bonds (distance) P-C4' energy: -59.154 flat angles C4'-P-C4' energy: -55.121 flat angles P-C4'-P energy: -42.009 tors. eta vs tors. theta energy: -79.367 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1094.810075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.810075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.410075 (E_RNA) where: Base-Base interactions energy: -635.939 where: short stacking energy: -265.853 Base-Backbone interact. energy: -1.264 local terms energy: -281.207050 where: bonds (distance) C4'-P energy: -52.971 bonds (distance) P-C4' energy: -54.147 flat angles C4'-P-C4' energy: -66.323 flat angles P-C4'-P energy: -36.383 tors. eta vs tors. theta energy: -71.383 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1080.773112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.773112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.373112 (E_RNA) where: Base-Base interactions energy: -627.702 where: short stacking energy: -256.250 Base-Backbone interact. energy: 1.277 local terms energy: -277.948216 where: bonds (distance) C4'-P energy: -50.800 bonds (distance) P-C4' energy: -47.118 flat angles C4'-P-C4' energy: -61.417 flat angles P-C4'-P energy: -39.899 tors. eta vs tors. theta energy: -78.715 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1035.455854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.455854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.055854 (E_RNA) where: Base-Base interactions energy: -621.198 where: short stacking energy: -256.152 Base-Backbone interact. energy: -0.728 local terms energy: -237.130748 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -46.388 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -71.671 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1035.996662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.996662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.596662 (E_RNA) where: Base-Base interactions energy: -604.297 where: short stacking energy: -231.530 Base-Backbone interact. energy: -1.129 local terms energy: -254.170427 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -59.702 flat angles C4'-P-C4' energy: -53.098 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -61.145 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -977.841997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.841997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.441997 (E_RNA) where: Base-Base interactions energy: -563.460 where: short stacking energy: -225.487 Base-Backbone interact. energy: -0.966 local terms energy: -237.016525 where: bonds (distance) C4'-P energy: -48.621 bonds (distance) P-C4' energy: -50.658 flat angles C4'-P-C4' energy: -50.376 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -61.422 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -977.856407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.856407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.656407 (E_RNA) where: Base-Base interactions energy: -572.990 where: short stacking energy: -214.041 Base-Backbone interact. energy: 0.883 local terms energy: -227.549105 where: bonds (distance) C4'-P energy: -58.091 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -54.704 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -928.326443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.326443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.526443 (E_RNA) where: Base-Base interactions energy: -533.785 where: short stacking energy: -194.771 Base-Backbone interact. energy: 0.228 local terms energy: -221.969991 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -57.103 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -954.788843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.788843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.588843 (E_RNA) where: Base-Base interactions energy: -551.374 where: short stacking energy: -201.835 Base-Backbone interact. energy: -0.862 local terms energy: -224.351988 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -55.983 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -53.679 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -929.308061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.308061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.708061 (E_RNA) where: Base-Base interactions energy: -523.805 where: short stacking energy: -215.647 Base-Backbone interact. energy: 2.698 local terms energy: -233.600866 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -55.330 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -57.983 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1136.200136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.200136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.800136 (E_RNA) where: Base-Base interactions energy: -676.017 where: short stacking energy: -265.780 Base-Backbone interact. energy: -0.763 local terms energy: -283.019989 where: bonds (distance) C4'-P energy: -51.571 bonds (distance) P-C4' energy: -56.103 flat angles C4'-P-C4' energy: -59.680 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -79.381 Dist. restrs. and SS energy: -176.400 (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: 441 Temperature: 0.950000 Total energy: -1123.881065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.881065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.881065 (E_RNA) where: Base-Base interactions energy: -664.662 where: short stacking energy: -271.027 Base-Backbone interact. energy: -1.969 local terms energy: -277.250784 where: bonds (distance) C4'-P energy: -49.499 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -61.349 flat angles P-C4'-P energy: -37.322 tors. eta vs tors. theta energy: -80.523 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1073.463381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.463381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.263381 (E_RNA) where: Base-Base interactions energy: -622.916 where: short stacking energy: -257.702 Base-Backbone interact. energy: -1.135 local terms energy: -271.211924 where: bonds (distance) C4'-P energy: -53.210 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -62.182 flat angles P-C4'-P energy: -46.670 tors. eta vs tors. theta energy: -68.686 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1054.703974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.703974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.703974 (E_RNA) where: Base-Base interactions energy: -608.140 where: short stacking energy: -249.345 Base-Backbone interact. energy: 0.870 local terms energy: -267.434065 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -49.208 flat angles C4'-P-C4' energy: -56.773 flat angles P-C4'-P energy: -40.647 tors. eta vs tors. theta energy: -79.404 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1067.595499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.595499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.595499 (E_RNA) where: Base-Base interactions energy: -631.864 where: short stacking energy: -257.695 Base-Backbone interact. energy: 1.819 local terms energy: -257.550719 where: bonds (distance) C4'-P energy: -54.200 bonds (distance) P-C4' energy: -36.638 flat angles C4'-P-C4' energy: -56.031 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -79.578 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -994.574056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.574056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.974056 (E_RNA) where: Base-Base interactions energy: -573.219 where: short stacking energy: -216.628 Base-Backbone interact. energy: -1.005 local terms energy: -245.750048 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -58.275 flat angles P-C4'-P energy: -42.311 tors. eta vs tors. theta energy: -53.145 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -970.190464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.190464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.590464 (E_RNA) where: Base-Base interactions energy: -556.461 where: short stacking energy: -232.594 Base-Backbone interact. energy: -1.813 local terms energy: -237.316291 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -53.763 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -63.134 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -986.721877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.721877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.321877 (E_RNA) where: Base-Base interactions energy: -584.075 where: short stacking energy: -226.233 Base-Backbone interact. energy: -0.640 local terms energy: -225.606236 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -64.083 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -917.223666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.223666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.623666 (E_RNA) where: Base-Base interactions energy: -513.644 where: short stacking energy: -202.259 Base-Backbone interact. energy: -2.120 local terms energy: -226.859711 where: bonds (distance) C4'-P energy: -52.982 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -50.750 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -55.081 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -896.535203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.535203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.935203 (E_RNA) where: Base-Base interactions energy: -508.935 where: short stacking energy: -192.730 Base-Backbone interact. energy: 0.806 local terms energy: -213.806266 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -49.358 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1153.571698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.571698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.971698 (E_RNA) where: Base-Base interactions energy: -680.910 where: short stacking energy: -274.145 Base-Backbone interact. energy: -0.708 local terms energy: -297.353974 where: bonds (distance) C4'-P energy: -62.218 bonds (distance) P-C4' energy: -59.931 flat angles C4'-P-C4' energy: -57.821 flat angles P-C4'-P energy: -37.634 tors. eta vs tors. theta energy: -79.749 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1109.374093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.374093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.374093 (E_RNA) where: Base-Base interactions energy: -646.036 where: short stacking energy: -262.437 Base-Backbone interact. energy: -2.192 local terms energy: -281.146783 where: bonds (distance) C4'-P energy: -51.633 bonds (distance) P-C4' energy: -51.062 flat angles C4'-P-C4' energy: -59.552 flat angles P-C4'-P energy: -44.627 tors. eta vs tors. theta energy: -74.273 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1087.645055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.645055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.645055 (E_RNA) where: Base-Base interactions energy: -626.087 where: short stacking energy: -257.507 Base-Backbone interact. energy: 0.065 local terms energy: -281.622911 where: bonds (distance) C4'-P energy: -44.943 bonds (distance) P-C4' energy: -47.362 flat angles C4'-P-C4' energy: -62.018 flat angles P-C4'-P energy: -46.410 tors. eta vs tors. theta energy: -80.890 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1038.403330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.403330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.403330 (E_RNA) where: Base-Base interactions energy: -596.826 where: short stacking energy: -233.806 Base-Backbone interact. energy: -0.113 local terms energy: -261.464687 where: bonds (distance) C4'-P energy: -51.073 bonds (distance) P-C4' energy: -54.212 flat angles C4'-P-C4' energy: -61.404 flat angles P-C4'-P energy: -35.081 tors. eta vs tors. theta energy: -59.694 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1068.173829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.173829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.573829 (E_RNA) where: Base-Base interactions energy: -619.488 where: short stacking energy: -238.942 Base-Backbone interact. energy: -0.581 local terms energy: -273.505300 where: bonds (distance) C4'-P energy: -53.640 bonds (distance) P-C4' energy: -55.365 flat angles C4'-P-C4' energy: -58.544 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -74.000 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1019.028934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.028934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.628934 (E_RNA) where: Base-Base interactions energy: -577.106 where: short stacking energy: -227.689 Base-Backbone interact. energy: -0.865 local terms energy: -264.658325 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -56.473 flat angles C4'-P-C4' energy: -58.460 flat angles P-C4'-P energy: -42.048 tors. eta vs tors. theta energy: -64.405 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -960.493790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.493790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.493790 (E_RNA) where: Base-Base interactions energy: -544.814 where: short stacking energy: -218.610 Base-Backbone interact. energy: -2.499 local terms energy: -242.180819 where: bonds (distance) C4'-P energy: -38.471 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -48.452 flat angles P-C4'-P energy: -40.656 tors. eta vs tors. theta energy: -63.161 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -968.445658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.445658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.645658 (E_RNA) where: Base-Base interactions energy: -564.696 where: short stacking energy: -231.152 Base-Backbone interact. energy: -2.254 local terms energy: -228.695906 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -54.200 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -67.583 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -932.167585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.167585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.367585 (E_RNA) where: Base-Base interactions energy: -528.054 where: short stacking energy: -199.767 Base-Backbone interact. energy: 1.983 local terms energy: -233.296188 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -52.643 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -42.678 tors. eta vs tors. theta energy: -58.424 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -900.915758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.915758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.915758 (E_RNA) where: Base-Base interactions energy: -503.364 where: short stacking energy: -199.344 Base-Backbone interact. energy: -1.265 local terms energy: -225.286741 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -50.611 flat angles C4'-P-C4' energy: -46.117 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -57.443 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1145.821539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.821539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.621539 (E_RNA) where: Base-Base interactions energy: -671.352 where: short stacking energy: -259.305 Base-Backbone interact. energy: -1.195 local terms energy: -295.074663 where: bonds (distance) C4'-P energy: -50.734 bonds (distance) P-C4' energy: -63.105 flat angles C4'-P-C4' energy: -60.340 flat angles P-C4'-P energy: -39.347 tors. eta vs tors. theta energy: -81.550 Dist. restrs. and SS energy: -178.200 (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: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1111.729159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.729159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.729159 (E_RNA) where: Base-Base interactions energy: -647.307 where: short stacking energy: -255.412 Base-Backbone interact. energy: -0.379 local terms energy: -284.043369 where: bonds (distance) C4'-P energy: -49.848 bonds (distance) P-C4' energy: -52.811 flat angles C4'-P-C4' energy: -60.700 flat angles P-C4'-P energy: -41.798 tors. eta vs tors. theta energy: -78.887 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1083.805280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.805280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.605280 (E_RNA) where: Base-Base interactions energy: -637.588 where: short stacking energy: -268.620 Base-Backbone interact. energy: -0.117 local terms energy: -267.900309 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -53.565 flat angles C4'-P-C4' energy: -59.110 flat angles P-C4'-P energy: -39.443 tors. eta vs tors. theta energy: -75.576 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1056.719513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.719513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.319513 (E_RNA) where: Base-Base interactions energy: -619.745 where: short stacking energy: -254.726 Base-Backbone interact. energy: -1.795 local terms energy: -258.779443 where: bonds (distance) C4'-P energy: -50.418 bonds (distance) P-C4' energy: -44.021 flat angles C4'-P-C4' energy: -55.960 flat angles P-C4'-P energy: -38.536 tors. eta vs tors. theta energy: -69.844 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1001.609584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.609584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.209584 (E_RNA) where: Base-Base interactions energy: -576.636 where: short stacking energy: -214.061 Base-Backbone interact. energy: -1.457 local terms energy: -247.116135 where: bonds (distance) C4'-P energy: -53.333 bonds (distance) P-C4' energy: -41.124 flat angles C4'-P-C4' energy: -50.547 flat angles P-C4'-P energy: -39.456 tors. eta vs tors. theta energy: -62.655 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1005.084422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.084422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.484422 (E_RNA) where: Base-Base interactions energy: -609.692 where: short stacking energy: -216.959 Base-Backbone interact. energy: 2.119 local terms energy: -222.911860 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -50.683 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -58.719 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -957.427716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.427716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.427716 (E_RNA) where: Base-Base interactions energy: -541.401 where: short stacking energy: -198.560 Base-Backbone interact. energy: -0.396 local terms energy: -235.630847 where: bonds (distance) C4'-P energy: -48.915 bonds (distance) P-C4' energy: -51.299 flat angles C4'-P-C4' energy: -52.597 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -981.808222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.808222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.208222 (E_RNA) where: Base-Base interactions energy: -559.034 where: short stacking energy: -227.501 Base-Backbone interact. energy: -0.551 local terms energy: -256.622925 where: bonds (distance) C4'-P energy: -54.871 bonds (distance) P-C4' energy: -45.025 flat angles C4'-P-C4' energy: -52.958 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -67.061 Dist. restrs. and SS energy: -165.600 (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: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -949.675474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.675474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.675474 (E_RNA) where: Base-Base interactions energy: -550.088 where: short stacking energy: -225.130 Base-Backbone interact. energy: 0.960 local terms energy: -229.547476 where: bonds (distance) C4'-P energy: -42.993 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -44.580 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -60.652 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -903.090482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.090482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.490482 (E_RNA) where: Base-Base interactions energy: -512.919 where: short stacking energy: -191.679 Base-Backbone interact. energy: -0.030 local terms energy: -215.542405 where: bonds (distance) C4'-P energy: -47.363 bonds (distance) P-C4' energy: -50.855 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1127.700297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.700297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.700297 (E_RNA) where: Base-Base interactions energy: -668.911 where: short stacking energy: -275.111 Base-Backbone interact. energy: -0.533 local terms energy: -278.256582 where: bonds (distance) C4'-P energy: -54.472 bonds (distance) P-C4' energy: -53.745 flat angles C4'-P-C4' energy: -60.733 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -77.286 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1127.132802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.132802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.932802 (E_RNA) where: Base-Base interactions energy: -670.742 where: short stacking energy: -280.676 Base-Backbone interact. energy: -2.378 local terms energy: -275.813337 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -63.122 flat angles P-C4'-P energy: -39.203 tors. eta vs tors. theta energy: -84.859 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1079.352712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.352712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.952712 (E_RNA) where: Base-Base interactions energy: -617.668 where: short stacking energy: -260.587 Base-Backbone interact. energy: -1.276 local terms energy: -284.008766 where: bonds (distance) C4'-P energy: -51.618 bonds (distance) P-C4' energy: -57.949 flat angles C4'-P-C4' energy: -58.088 flat angles P-C4'-P energy: -38.717 tors. eta vs tors. theta energy: -77.636 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1084.010308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.010308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.610308 (E_RNA) where: Base-Base interactions energy: -630.208 where: short stacking energy: -255.038 Base-Backbone interact. energy: 0.048 local terms energy: -277.450291 where: bonds (distance) C4'-P energy: -46.135 bonds (distance) P-C4' energy: -55.330 flat angles C4'-P-C4' energy: -58.215 flat angles P-C4'-P energy: -41.274 tors. eta vs tors. theta energy: -76.495 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1028.047816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.047816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.647816 (E_RNA) where: Base-Base interactions energy: -606.732 where: short stacking energy: -251.859 Base-Backbone interact. energy: -0.154 local terms energy: -244.761888 where: bonds (distance) C4'-P energy: -44.782 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -62.654 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -65.349 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1001.303214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.303214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.303214 (E_RNA) where: Base-Base interactions energy: -566.405 where: short stacking energy: -224.810 Base-Backbone interact. energy: 3.952 local terms energy: -267.850886 where: bonds (distance) C4'-P energy: -48.390 bonds (distance) P-C4' energy: -51.545 flat angles C4'-P-C4' energy: -60.645 flat angles P-C4'-P energy: -38.504 tors. eta vs tors. theta energy: -68.767 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -963.892421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.892421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.292421 (E_RNA) where: Base-Base interactions energy: -549.232 where: short stacking energy: -216.299 Base-Backbone interact. energy: -0.829 local terms energy: -239.231266 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -49.998 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -41.750 tors. eta vs tors. theta energy: -59.186 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -959.356106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.356106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.956106 (E_RNA) where: Base-Base interactions energy: -547.350 where: short stacking energy: -223.395 Base-Backbone interact. energy: -0.400 local terms energy: -235.205953 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -52.459 flat angles P-C4'-P energy: -34.391 tors. eta vs tors. theta energy: -61.384 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -924.896355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.896355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.096355 (E_RNA) where: Base-Base interactions energy: -515.210 where: short stacking energy: -194.675 Base-Backbone interact. energy: 3.217 local terms energy: -240.102906 where: bonds (distance) C4'-P energy: -58.992 bonds (distance) P-C4' energy: -48.235 flat angles C4'-P-C4' energy: -51.359 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -43.565 Dist. restrs. and SS energy: -172.800 (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: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -902.159749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.159749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.559749 (E_RNA) where: Base-Base interactions energy: -533.247 where: short stacking energy: -215.480 Base-Backbone interact. energy: -0.248 local terms energy: -194.064424 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -46.810 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -45.849 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1137.257658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.257658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.257658 (E_RNA) where: Base-Base interactions energy: -660.857 where: short stacking energy: -262.537 Base-Backbone interact. energy: -0.248 local terms energy: -296.152946 where: bonds (distance) C4'-P energy: -51.745 bonds (distance) P-C4' energy: -57.504 flat angles C4'-P-C4' energy: -61.650 flat angles P-C4'-P energy: -45.535 tors. eta vs tors. theta energy: -79.720 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1131.998855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.998855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.798855 (E_RNA) where: Base-Base interactions energy: -649.486 where: short stacking energy: -267.935 Base-Backbone interact. energy: -0.466 local terms energy: -303.847335 where: bonds (distance) C4'-P energy: -59.564 bonds (distance) P-C4' energy: -57.306 flat angles C4'-P-C4' energy: -57.978 flat angles P-C4'-P energy: -50.325 tors. eta vs tors. theta energy: -78.674 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1055.846888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.846888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.446888 (E_RNA) where: Base-Base interactions energy: -606.275 where: short stacking energy: -256.262 Base-Backbone interact. energy: -0.897 local terms energy: -272.274830 where: bonds (distance) C4'-P energy: -60.488 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -54.088 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -72.836 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1065.025556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.025556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.625556 (E_RNA) where: Base-Base interactions energy: -596.508 where: short stacking energy: -241.591 Base-Backbone interact. energy: -0.744 local terms energy: -291.373471 where: bonds (distance) C4'-P energy: -51.728 bonds (distance) P-C4' energy: -56.864 flat angles C4'-P-C4' energy: -64.723 flat angles P-C4'-P energy: -38.631 tors. eta vs tors. theta energy: -79.428 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1027.702793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.702793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.302793 (E_RNA) where: Base-Base interactions energy: -609.210 where: short stacking energy: -244.931 Base-Backbone interact. energy: -1.111 local terms energy: -240.981858 where: bonds (distance) C4'-P energy: -46.997 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -53.208 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -65.001 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1013.757344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.757344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.357344 (E_RNA) where: Base-Base interactions energy: -588.243 where: short stacking energy: -231.501 Base-Backbone interact. energy: -0.812 local terms energy: -248.301982 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -46.386 flat angles C4'-P-C4' energy: -55.812 flat angles P-C4'-P energy: -36.517 tors. eta vs tors. theta energy: -64.346 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -976.916944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.916944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.316944 (E_RNA) where: Base-Base interactions energy: -563.352 where: short stacking energy: -218.414 Base-Backbone interact. energy: 2.534 local terms energy: -241.499659 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -48.527 flat angles C4'-P-C4' energy: -51.791 flat angles P-C4'-P energy: -37.236 tors. eta vs tors. theta energy: -67.238 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -964.624582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.624582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.624582 (E_RNA) where: Base-Base interactions energy: -555.223 where: short stacking energy: -218.890 Base-Backbone interact. energy: -1.411 local terms energy: -236.989834 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -40.975 flat angles C4'-P-C4' energy: -54.346 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -69.311 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -918.314427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.314427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.514427 (E_RNA) where: Base-Base interactions energy: -515.021 where: short stacking energy: -197.694 Base-Backbone interact. energy: -0.983 local terms energy: -229.510746 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -54.431 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -57.619 Dist. restrs. and SS energy: -172.800 (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: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -912.084163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.084163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.884163 (E_RNA) where: Base-Base interactions energy: -514.319 where: short stacking energy: -209.113 Base-Backbone interact. energy: -1.500 local terms energy: -218.065214 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -52.841 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -55.909 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1131.506616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.506616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.306616 (E_RNA) where: Base-Base interactions energy: -651.281 where: short stacking energy: -268.471 Base-Backbone interact. energy: 0.543 local terms energy: -302.568008 where: bonds (distance) C4'-P energy: -57.267 bonds (distance) P-C4' energy: -57.290 flat angles C4'-P-C4' energy: -59.772 flat angles P-C4'-P energy: -46.815 tors. eta vs tors. theta energy: -81.424 Dist. restrs. and SS energy: -178.200 (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: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1122.423653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.423653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.423653 (E_RNA) where: Base-Base interactions energy: -655.604 where: short stacking energy: -258.138 Base-Backbone interact. energy: 1.235 local terms energy: -288.054701 where: bonds (distance) C4'-P energy: -47.890 bonds (distance) P-C4' energy: -61.596 flat angles C4'-P-C4' energy: -54.291 flat angles P-C4'-P energy: -48.152 tors. eta vs tors. theta energy: -76.126 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1084.814699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.814699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.214699 (E_RNA) where: Base-Base interactions energy: -632.032 where: short stacking energy: -264.087 Base-Backbone interact. energy: 4.433 local terms energy: -282.616263 where: bonds (distance) C4'-P energy: -55.646 bonds (distance) P-C4' energy: -53.667 flat angles C4'-P-C4' energy: -56.576 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -80.014 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1057.879047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.879047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.679047 (E_RNA) where: Base-Base interactions energy: -603.636 where: short stacking energy: -236.109 Base-Backbone interact. energy: -1.397 local terms energy: -274.646256 where: bonds (distance) C4'-P energy: -55.180 bonds (distance) P-C4' energy: -53.427 flat angles C4'-P-C4' energy: -55.325 flat angles P-C4'-P energy: -43.924 tors. eta vs tors. theta energy: -66.790 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1019.885895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.885895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.685895 (E_RNA) where: Base-Base interactions energy: -588.512 where: short stacking energy: -226.523 Base-Backbone interact. energy: -0.073 local terms energy: -253.101616 where: bonds (distance) C4'-P energy: -53.837 bonds (distance) P-C4' energy: -46.414 flat angles C4'-P-C4' energy: -55.459 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -63.032 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1003.331826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.331826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.331826 (E_RNA) where: Base-Base interactions energy: -564.000 where: short stacking energy: -226.884 Base-Backbone interact. energy: -0.263 local terms energy: -259.068721 where: bonds (distance) C4'-P energy: -50.924 bonds (distance) P-C4' energy: -52.091 flat angles C4'-P-C4' energy: -53.344 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -73.239 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -973.726809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.726809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.726809 (E_RNA) where: Base-Base interactions energy: -565.406 where: short stacking energy: -217.420 Base-Backbone interact. energy: 1.246 local terms energy: -229.566553 where: bonds (distance) C4'-P energy: -51.811 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -43.808 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -63.617 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -905.290197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.290197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.290197 (E_RNA) where: Base-Base interactions energy: -504.568 where: short stacking energy: -182.708 Base-Backbone interact. energy: 0.519 local terms energy: -221.241767 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -51.381 flat angles C4'-P-C4' energy: -49.670 flat angles P-C4'-P energy: -35.081 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -943.248408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.248408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.248408 (E_RNA) where: Base-Base interactions energy: -544.323 where: short stacking energy: -207.383 Base-Backbone interact. energy: 0.483 local terms energy: -228.408224 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -54.580 flat angles C4'-P-C4' energy: -47.805 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -53.616 Dist. restrs. and SS energy: -171.000 (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: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -933.727928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.727928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.527928 (E_RNA) where: Base-Base interactions energy: -526.189 where: short stacking energy: -203.425 Base-Backbone interact. energy: -1.516 local terms energy: -227.823272 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -53.316 flat angles P-C4'-P energy: -39.926 tors. eta vs tors. theta energy: -53.945 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1129.079219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.079219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.079219 (E_RNA) where: Base-Base interactions energy: -655.233 where: short stacking energy: -263.797 Base-Backbone interact. energy: -1.652 local terms energy: -292.193720 where: bonds (distance) C4'-P energy: -58.241 bonds (distance) P-C4' energy: -51.995 flat angles C4'-P-C4' energy: -65.099 flat angles P-C4'-P energy: -37.593 tors. eta vs tors. theta energy: -79.266 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1119.159207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.159207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.959207 (E_RNA) where: Base-Base interactions energy: -672.476 where: short stacking energy: -273.589 Base-Backbone interact. energy: -0.551 local terms energy: -267.931716 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -59.371 flat angles P-C4'-P energy: -45.987 tors. eta vs tors. theta energy: -77.950 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1078.604436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.604436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.204436 (E_RNA) where: Base-Base interactions energy: -631.326 where: short stacking energy: -254.539 Base-Backbone interact. energy: -0.268 local terms energy: -270.609565 where: bonds (distance) C4'-P energy: -55.956 bonds (distance) P-C4' energy: -51.362 flat angles C4'-P-C4' energy: -53.349 flat angles P-C4'-P energy: -36.866 tors. eta vs tors. theta energy: -73.077 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1067.693266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.693266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.293266 (E_RNA) where: Base-Base interactions energy: -625.025 where: short stacking energy: -244.433 Base-Backbone interact. energy: -0.306 local terms energy: -265.962939 where: bonds (distance) C4'-P energy: -51.803 bonds (distance) P-C4' energy: -58.295 flat angles C4'-P-C4' energy: -61.040 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -63.861 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1011.511788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.511788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.311788 (E_RNA) where: Base-Base interactions energy: -587.064 where: short stacking energy: -224.807 Base-Backbone interact. energy: -1.297 local terms energy: -244.950687 where: bonds (distance) C4'-P energy: -56.005 bonds (distance) P-C4' energy: -50.915 flat angles C4'-P-C4' energy: -52.831 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -60.082 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1014.837758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.837758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.237758 (E_RNA) where: Base-Base interactions energy: -591.703 where: short stacking energy: -223.400 Base-Backbone interact. energy: -0.206 local terms energy: -248.328614 where: bonds (distance) C4'-P energy: -49.004 bonds (distance) P-C4' energy: -55.141 flat angles C4'-P-C4' energy: -49.898 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -63.992 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -968.524530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.524530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.324530 (E_RNA) where: Base-Base interactions energy: -541.176 where: short stacking energy: -209.843 Base-Backbone interact. energy: -1.338 local terms energy: -247.809907 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -51.248 flat angles C4'-P-C4' energy: -57.873 flat angles P-C4'-P energy: -36.000 tors. eta vs tors. theta energy: -60.950 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -973.132376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.132376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.732376 (E_RNA) where: Base-Base interactions energy: -557.316 where: short stacking energy: -233.821 Base-Backbone interact. energy: -0.367 local terms energy: -239.049427 where: bonds (distance) C4'-P energy: -36.496 bonds (distance) P-C4' energy: -49.641 flat angles C4'-P-C4' energy: -57.081 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -62.376 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -912.456916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.456916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.456916 (E_RNA) where: Base-Base interactions energy: -524.948 where: short stacking energy: -213.342 Base-Backbone interact. energy: -1.105 local terms energy: -215.403051 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -45.806 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -59.542 Dist. restrs. and SS energy: -171.000 (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: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -912.451929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.451929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.651929 (E_RNA) where: Base-Base interactions energy: -513.832 where: short stacking energy: -205.128 Base-Backbone interact. energy: -1.834 local terms energy: -223.985935 where: bonds (distance) C4'-P energy: -51.672 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -50.482 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -55.606 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1134.113270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.113270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.513270 (E_RNA) where: Base-Base interactions energy: -676.499 where: short stacking energy: -273.919 Base-Backbone interact. energy: -1.022 local terms energy: -281.992453 where: bonds (distance) C4'-P energy: -52.944 bonds (distance) P-C4' energy: -48.347 flat angles C4'-P-C4' energy: -63.918 flat angles P-C4'-P energy: -41.884 tors. eta vs tors. theta energy: -74.899 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1094.238377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.238377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.638377 (E_RNA) where: Base-Base interactions energy: -642.087 where: short stacking energy: -257.504 Base-Backbone interact. energy: -0.466 local terms energy: -277.084938 where: bonds (distance) C4'-P energy: -47.959 bonds (distance) P-C4' energy: -46.289 flat angles C4'-P-C4' energy: -60.988 flat angles P-C4'-P energy: -48.639 tors. eta vs tors. theta energy: -73.210 Dist. restrs. and SS energy: -174.600 (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: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1071.724473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.724473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.724473 (E_RNA) where: Base-Base interactions energy: -635.947 where: short stacking energy: -263.177 Base-Backbone interact. energy: 0.994 local terms energy: -256.771506 where: bonds (distance) C4'-P energy: -49.928 bonds (distance) P-C4' energy: -48.331 flat angles C4'-P-C4' energy: -61.090 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -72.477 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1057.354339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.354339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.354339 (E_RNA) where: Base-Base interactions energy: -603.987 where: short stacking energy: -235.894 Base-Backbone interact. energy: -0.701 local terms energy: -272.667229 where: bonds (distance) C4'-P energy: -53.501 bonds (distance) P-C4' energy: -56.693 flat angles C4'-P-C4' energy: -52.820 flat angles P-C4'-P energy: -38.741 tors. eta vs tors. theta energy: -70.912 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1043.374620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.374620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.574620 (E_RNA) where: Base-Base interactions energy: -607.663 where: short stacking energy: -251.654 Base-Backbone interact. energy: 2.578 local terms energy: -265.489804 where: bonds (distance) C4'-P energy: -53.636 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -41.599 tors. eta vs tors. theta energy: -70.663 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1025.686454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.686454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.086454 (E_RNA) where: Base-Base interactions energy: -596.539 where: short stacking energy: -239.368 Base-Backbone interact. energy: -1.949 local terms energy: -252.597652 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -54.114 flat angles C4'-P-C4' energy: -47.951 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -77.028 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -965.237077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.237077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.837077 (E_RNA) where: Base-Base interactions energy: -567.874 where: short stacking energy: -213.944 Base-Backbone interact. energy: -1.794 local terms energy: -219.168761 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -35.875 flat angles C4'-P-C4' energy: -53.233 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -55.739 Dist. restrs. and SS energy: -176.400 (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: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -963.006012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.006012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.606012 (E_RNA) where: Base-Base interactions energy: -547.469 where: short stacking energy: -218.937 Base-Backbone interact. energy: -0.019 local terms energy: -239.117802 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -54.676 flat angles C4'-P-C4' energy: -39.769 flat angles P-C4'-P energy: -35.337 tors. eta vs tors. theta energy: -65.477 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -950.930953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.930953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.730953 (E_RNA) where: Base-Base interactions energy: -552.063 where: short stacking energy: -220.788 Base-Backbone interact. energy: -1.860 local terms energy: -218.807752 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -42.748 flat angles P-C4'-P energy: -34.230 tors. eta vs tors. theta energy: -63.309 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -922.251379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.251379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.851379 (E_RNA) where: Base-Base interactions energy: -522.841 where: short stacking energy: -212.172 Base-Backbone interact. energy: -1.097 local terms energy: -230.914029 where: bonds (distance) C4'-P energy: -48.862 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -49.425 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -54.067 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1139.465662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.465662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.265662 (E_RNA) where: Base-Base interactions energy: -657.511 where: short stacking energy: -262.310 Base-Backbone interact. energy: -1.088 local terms energy: -302.665780 where: bonds (distance) C4'-P energy: -55.596 bonds (distance) P-C4' energy: -55.819 flat angles C4'-P-C4' energy: -63.727 flat angles P-C4'-P energy: -47.634 tors. eta vs tors. theta energy: -79.889 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1099.289684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.289684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.289684 (E_RNA) where: Base-Base interactions energy: -640.452 where: short stacking energy: -259.868 Base-Backbone interact. energy: -0.479 local terms energy: -278.358560 where: bonds (distance) C4'-P energy: -51.538 bonds (distance) P-C4' energy: -53.650 flat angles C4'-P-C4' energy: -62.094 flat angles P-C4'-P energy: -36.520 tors. eta vs tors. theta energy: -74.556 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1095.174595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.174595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.174595 (E_RNA) where: Base-Base interactions energy: -622.742 where: short stacking energy: -240.894 Base-Backbone interact. energy: -0.883 local terms energy: -291.549434 where: bonds (distance) C4'-P energy: -58.074 bonds (distance) P-C4' energy: -60.048 flat angles C4'-P-C4' energy: -60.237 flat angles P-C4'-P energy: -41.608 tors. eta vs tors. theta energy: -71.583 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1058.745119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.745119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.745119 (E_RNA) where: Base-Base interactions energy: -615.986 where: short stacking energy: -234.108 Base-Backbone interact. energy: -0.904 local terms energy: -261.855413 where: bonds (distance) C4'-P energy: -48.075 bonds (distance) P-C4' energy: -50.891 flat angles C4'-P-C4' energy: -57.386 flat angles P-C4'-P energy: -38.179 tors. eta vs tors. theta energy: -67.325 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1040.994257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.994257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.794257 (E_RNA) where: Base-Base interactions energy: -607.873 where: short stacking energy: -246.562 Base-Backbone interact. energy: 0.102 local terms energy: -255.022888 where: bonds (distance) C4'-P energy: -48.893 bonds (distance) P-C4' energy: -50.267 flat angles C4'-P-C4' energy: -57.794 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -66.856 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1006.852596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.852596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.852596 (E_RNA) where: Base-Base interactions energy: -579.110 where: short stacking energy: -223.082 Base-Backbone interact. energy: -1.212 local terms energy: -246.530493 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -50.440 flat angles C4'-P-C4' energy: -59.038 flat angles P-C4'-P energy: -41.001 tors. eta vs tors. theta energy: -64.205 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -972.213028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.213028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.213028 (E_RNA) where: Base-Base interactions energy: -554.937 where: short stacking energy: -216.800 Base-Backbone interact. energy: 0.681 local terms energy: -237.956924 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -51.589 flat angles C4'-P-C4' energy: -55.272 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -57.530 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -966.695038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.695038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.095038 (E_RNA) where: Base-Base interactions energy: -563.803 where: short stacking energy: -233.682 Base-Backbone interact. energy: 3.506 local terms energy: -231.798586 where: bonds (distance) C4'-P energy: -41.399 bonds (distance) P-C4' energy: -53.586 flat angles C4'-P-C4' energy: -45.627 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -61.250 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -904.449500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.449500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.449500 (E_RNA) where: Base-Base interactions energy: -526.502 where: short stacking energy: -191.177 Base-Backbone interact. energy: 2.205 local terms energy: -209.152536 where: bonds (distance) C4'-P energy: -45.647 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -44.479 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -56.275 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -933.447003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.447003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.047003 (E_RNA) where: Base-Base interactions energy: -534.458 where: short stacking energy: -217.197 Base-Backbone interact. energy: 3.488 local terms energy: -226.077454 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -53.061 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -62.382 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1134.055940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.055940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.055940 (E_RNA) where: Base-Base interactions energy: -668.383 where: short stacking energy: -280.737 Base-Backbone interact. energy: -0.715 local terms energy: -284.958396 where: bonds (distance) C4'-P energy: -50.398 bonds (distance) P-C4' energy: -59.697 flat angles C4'-P-C4' energy: -62.041 flat angles P-C4'-P energy: -38.349 tors. eta vs tors. theta energy: -74.474 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1091.697246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.697246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.697246 (E_RNA) where: Base-Base interactions energy: -631.581 where: short stacking energy: -257.842 Base-Backbone interact. energy: -0.567 local terms energy: -279.548828 where: bonds (distance) C4'-P energy: -53.339 bonds (distance) P-C4' energy: -54.553 flat angles C4'-P-C4' energy: -60.512 flat angles P-C4'-P energy: -38.939 tors. eta vs tors. theta energy: -72.206 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1103.969418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.969418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.969418 (E_RNA) where: Base-Base interactions energy: -627.420 where: short stacking energy: -262.547 Base-Backbone interact. energy: -0.883 local terms energy: -295.666406 where: bonds (distance) C4'-P energy: -56.044 bonds (distance) P-C4' energy: -58.353 flat angles C4'-P-C4' energy: -58.630 flat angles P-C4'-P energy: -44.749 tors. eta vs tors. theta energy: -77.890 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1048.722232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.722232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.922232 (E_RNA) where: Base-Base interactions energy: -619.778 where: short stacking energy: -236.291 Base-Backbone interact. energy: -2.330 local terms energy: -253.813691 where: bonds (distance) C4'-P energy: -54.998 bonds (distance) P-C4' energy: -48.737 flat angles C4'-P-C4' energy: -47.538 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -68.833 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1033.999670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.999670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.799670 (E_RNA) where: Base-Base interactions energy: -605.008 where: short stacking energy: -234.050 Base-Backbone interact. energy: -0.824 local terms energy: -249.967806 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -46.749 flat angles C4'-P-C4' energy: -50.418 flat angles P-C4'-P energy: -44.331 tors. eta vs tors. theta energy: -64.849 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -992.220907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.220907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.020907 (E_RNA) where: Base-Base interactions energy: -579.301 where: short stacking energy: -221.092 Base-Backbone interact. energy: -0.812 local terms energy: -233.908554 where: bonds (distance) C4'-P energy: -46.091 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -60.388 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -63.349 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -973.143814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.143814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.343814 (E_RNA) where: Base-Base interactions energy: -570.855 where: short stacking energy: -218.581 Base-Backbone interact. energy: 0.918 local terms energy: -230.406691 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -37.320 flat angles C4'-P-C4' energy: -59.067 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -59.056 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -960.952602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.952602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.152602 (E_RNA) where: Base-Base interactions energy: -553.220 where: short stacking energy: -220.056 Base-Backbone interact. energy: 2.253 local terms energy: -237.186073 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -65.363 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -59.472 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -943.512185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.512185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.112185 (E_RNA) where: Base-Base interactions energy: -540.564 where: short stacking energy: -209.069 Base-Backbone interact. energy: -0.688 local terms energy: -225.860012 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -48.441 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -59.824 Dist. restrs. and SS energy: -176.400 (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: 450 Temperature: 1.350000 Total energy: -907.520978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.520978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.920978 (E_RNA) where: Base-Base interactions energy: -510.413 where: short stacking energy: -197.258 Base-Backbone interact. energy: 2.327 local terms energy: -224.834929 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -53.707 flat angles C4'-P-C4' energy: -50.841 flat angles P-C4'-P energy: -35.885 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1124.198668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.198668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.198668 (E_RNA) where: Base-Base interactions energy: -646.234 where: short stacking energy: -261.300 Base-Backbone interact. energy: -1.202 local terms energy: -296.763215 where: bonds (distance) C4'-P energy: -57.101 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -66.021 flat angles P-C4'-P energy: -48.241 tors. eta vs tors. theta energy: -76.150 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1106.240337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.240337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.240337 (E_RNA) where: Base-Base interactions energy: -639.022 where: short stacking energy: -253.144 Base-Backbone interact. energy: 2.169 local terms energy: -289.387755 where: bonds (distance) C4'-P energy: -50.601 bonds (distance) P-C4' energy: -62.456 flat angles C4'-P-C4' energy: -60.769 flat angles P-C4'-P energy: -38.441 tors. eta vs tors. theta energy: -77.122 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1077.841302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.841302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.641302 (E_RNA) where: Base-Base interactions energy: -602.643 where: short stacking energy: -246.701 Base-Backbone interact. energy: 0.426 local terms energy: -297.423879 where: bonds (distance) C4'-P energy: -59.531 bonds (distance) P-C4' energy: -52.316 flat angles C4'-P-C4' energy: -67.600 flat angles P-C4'-P energy: -41.725 tors. eta vs tors. theta energy: -76.251 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1055.285181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.285181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.085181 (E_RNA) where: Base-Base interactions energy: -616.794 where: short stacking energy: -266.781 Base-Backbone interact. energy: -0.434 local terms energy: -259.857548 where: bonds (distance) C4'-P energy: -54.344 bonds (distance) P-C4' energy: -43.124 flat angles C4'-P-C4' energy: -53.862 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -73.302 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1041.016160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.016160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.616160 (E_RNA) where: Base-Base interactions energy: -602.835 where: short stacking energy: -225.766 Base-Backbone interact. energy: -1.009 local terms energy: -260.772174 where: bonds (distance) C4'-P energy: -55.713 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -60.357 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -64.143 Dist. restrs. and SS energy: -176.400 (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: 451 Temperature: 1.150000 Total energy: -1006.636489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.636489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.636489 (E_RNA) where: Base-Base interactions energy: -582.535 where: short stacking energy: -229.936 Base-Backbone interact. energy: 2.121 local terms energy: -246.222398 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -51.395 flat angles C4'-P-C4' energy: -60.123 flat angles P-C4'-P energy: -39.661 tors. eta vs tors. theta energy: -61.887 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -981.583445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.583445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.983445 (E_RNA) where: Base-Base interactions energy: -567.531 where: short stacking energy: -222.691 Base-Backbone interact. energy: -1.271 local terms energy: -238.180828 where: bonds (distance) C4'-P energy: -51.570 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -54.599 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -63.069 Dist. restrs. and SS energy: -174.600 (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: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -943.888817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.888817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.688817 (E_RNA) where: Base-Base interactions energy: -516.465 where: short stacking energy: -194.862 Base-Backbone interact. energy: -0.606 local terms energy: -248.617819 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -49.464 flat angles C4'-P-C4' energy: -59.690 flat angles P-C4'-P energy: -38.945 tors. eta vs tors. theta energy: -55.415 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -945.847939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.847939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.247939 (E_RNA) where: Base-Base interactions energy: -550.763 where: short stacking energy: -208.409 Base-Backbone interact. energy: -0.657 local terms energy: -219.828431 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -46.173 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -60.910 Dist. restrs. and SS energy: -174.600 (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: 451 Temperature: 1.350000 Total energy: -950.267237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.267237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.267237 (E_RNA) where: Base-Base interactions energy: -541.322 where: short stacking energy: -201.299 Base-Backbone interact. energy: -0.710 local terms energy: -228.235998 where: bonds (distance) C4'-P energy: -45.827 bonds (distance) P-C4' energy: -48.251 flat angles C4'-P-C4' energy: -48.326 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -54.244 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1137.248090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.248090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.048090 (E_RNA) where: Base-Base interactions energy: -664.910 where: short stacking energy: -284.943 Base-Backbone interact. energy: -0.646 local terms energy: -293.492635 where: bonds (distance) C4'-P energy: -58.687 bonds (distance) P-C4' energy: -54.418 flat angles C4'-P-C4' energy: -57.777 flat angles P-C4'-P energy: -40.108 tors. eta vs tors. theta energy: -82.502 Dist. restrs. and SS energy: -178.200 (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: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1110.896584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.896584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.696584 (E_RNA) where: Base-Base interactions energy: -649.631 where: short stacking energy: -267.680 Base-Backbone interact. energy: 3.069 local terms energy: -286.135012 where: bonds (distance) C4'-P energy: -58.999 bonds (distance) P-C4' energy: -57.199 flat angles C4'-P-C4' energy: -57.628 flat angles P-C4'-P energy: -37.613 tors. eta vs tors. theta energy: -74.696 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1077.729999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.729999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.729999 (E_RNA) where: Base-Base interactions energy: -621.687 where: short stacking energy: -248.523 Base-Backbone interact. energy: -0.218 local terms energy: -275.824428 where: bonds (distance) C4'-P energy: -51.375 bonds (distance) P-C4' energy: -61.233 flat angles C4'-P-C4' energy: -60.900 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -74.409 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1034.907837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.907837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.307837 (E_RNA) where: Base-Base interactions energy: -597.161 where: short stacking energy: -239.107 Base-Backbone interact. energy: -1.628 local terms energy: -261.519128 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -54.308 flat angles C4'-P-C4' energy: -63.531 flat angles P-C4'-P energy: -39.546 tors. eta vs tors. theta energy: -68.919 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1026.987334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.987334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.987334 (E_RNA) where: Base-Base interactions energy: -614.109 where: short stacking energy: -229.756 Base-Backbone interact. energy: 0.603 local terms energy: -233.480756 where: bonds (distance) C4'-P energy: -49.019 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -51.647 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -66.886 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1012.794505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.794505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.594505 (E_RNA) where: Base-Base interactions energy: -590.522 where: short stacking energy: -248.898 Base-Backbone interact. energy: 0.894 local terms energy: -244.966009 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -52.818 flat angles P-C4'-P energy: -36.158 tors. eta vs tors. theta energy: -68.385 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -976.321450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.321450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.521450 (E_RNA) where: Base-Base interactions energy: -548.207 where: short stacking energy: -221.702 Base-Backbone interact. energy: 0.836 local terms energy: -256.150413 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -50.392 flat angles C4'-P-C4' energy: -52.859 flat angles P-C4'-P energy: -43.425 tors. eta vs tors. theta energy: -64.959 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -953.519395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.519395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.119395 (E_RNA) where: Base-Base interactions energy: -546.647 where: short stacking energy: -202.791 Base-Backbone interact. energy: -0.274 local terms energy: -230.198045 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -45.755 flat angles C4'-P-C4' energy: -47.955 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -55.388 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -945.366040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.366040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.566040 (E_RNA) where: Base-Base interactions energy: -550.332 where: short stacking energy: -212.128 Base-Backbone interact. energy: -1.095 local terms energy: -221.139213 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -57.073 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -59.614 Dist. restrs. and SS energy: -172.800 (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: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -889.578402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.578402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.178402 (E_RNA) where: Base-Base interactions energy: -518.255 where: short stacking energy: -200.715 Base-Backbone interact. energy: 0.880 local terms energy: -195.803337 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -53.077 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -54.908 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1125.864866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.864866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.864866 (E_RNA) where: Base-Base interactions energy: -666.245 where: short stacking energy: -280.701 Base-Backbone interact. energy: 0.178 local terms energy: -279.798383 where: bonds (distance) C4'-P energy: -56.492 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -54.730 flat angles P-C4'-P energy: -41.746 tors. eta vs tors. theta energy: -79.233 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1085.774772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.774772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.774772 (E_RNA) where: Base-Base interactions energy: -617.051 where: short stacking energy: -249.497 Base-Backbone interact. energy: -0.169 local terms energy: -288.555190 where: bonds (distance) C4'-P energy: -48.013 bonds (distance) P-C4' energy: -52.161 flat angles C4'-P-C4' energy: -62.198 flat angles P-C4'-P energy: -44.555 tors. eta vs tors. theta energy: -81.628 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1079.595677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.595677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.195677 (E_RNA) where: Base-Base interactions energy: -634.070 where: short stacking energy: -265.677 Base-Backbone interact. energy: 1.030 local terms energy: -270.155761 where: bonds (distance) C4'-P energy: -48.407 bonds (distance) P-C4' energy: -52.236 flat angles C4'-P-C4' energy: -58.241 flat angles P-C4'-P energy: -36.973 tors. eta vs tors. theta energy: -74.298 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1064.507340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.507340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.107340 (E_RNA) where: Base-Base interactions energy: -618.252 where: short stacking energy: -245.172 Base-Backbone interact. energy: -0.519 local terms energy: -269.336097 where: bonds (distance) C4'-P energy: -53.395 bonds (distance) P-C4' energy: -56.938 flat angles C4'-P-C4' energy: -55.233 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -67.655 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1035.730825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.730825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.730825 (E_RNA) where: Base-Base interactions energy: -603.823 where: short stacking energy: -238.500 Base-Backbone interact. energy: -1.705 local terms energy: -250.203625 where: bonds (distance) C4'-P energy: -52.838 bonds (distance) P-C4' energy: -55.247 flat angles C4'-P-C4' energy: -51.504 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -67.358 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1019.200986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.200986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.600986 (E_RNA) where: Base-Base interactions energy: -589.810 where: short stacking energy: -225.869 Base-Backbone interact. energy: -0.116 local terms energy: -254.674487 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -48.556 flat angles C4'-P-C4' energy: -58.880 flat angles P-C4'-P energy: -42.307 tors. eta vs tors. theta energy: -63.052 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -976.929834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.929834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.529834 (E_RNA) where: Base-Base interactions energy: -553.300 where: short stacking energy: -219.046 Base-Backbone interact. energy: -1.209 local terms energy: -246.020590 where: bonds (distance) C4'-P energy: -40.207 bonds (distance) P-C4' energy: -56.450 flat angles C4'-P-C4' energy: -49.881 flat angles P-C4'-P energy: -41.581 tors. eta vs tors. theta energy: -57.901 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -941.200022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.200022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.800022 (E_RNA) where: Base-Base interactions energy: -550.698 where: short stacking energy: -219.552 Base-Backbone interact. energy: 1.487 local terms energy: -215.589063 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -52.223 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -897.536225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.536225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.736225 (E_RNA) where: Base-Base interactions energy: -503.133 where: short stacking energy: -199.615 Base-Backbone interact. energy: -0.639 local terms energy: -229.964455 where: bonds (distance) C4'-P energy: -50.955 bonds (distance) P-C4' energy: -44.602 flat angles C4'-P-C4' energy: -55.081 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -906.809281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.809281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.809281 (E_RNA) where: Base-Base interactions energy: -503.301 where: short stacking energy: -209.949 Base-Backbone interact. energy: -1.464 local terms energy: -231.045157 where: bonds (distance) C4'-P energy: -50.498 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -38.741 tors. eta vs tors. theta energy: -58.874 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1128.279745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.279745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.879745 (E_RNA) where: Base-Base interactions energy: -666.246 where: short stacking energy: -276.923 Base-Backbone interact. energy: -0.898 local terms energy: -284.736078 where: bonds (distance) C4'-P energy: -53.203 bonds (distance) P-C4' energy: -57.271 flat angles C4'-P-C4' energy: -51.724 flat angles P-C4'-P energy: -44.671 tors. eta vs tors. theta energy: -77.867 Dist. restrs. and SS energy: -176.400 (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: 454 Temperature: 0.950000 Total energy: -1112.319648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.319648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.319648 (E_RNA) where: Base-Base interactions energy: -638.211 where: short stacking energy: -266.136 Base-Backbone interact. energy: -0.571 local terms energy: -293.537503 where: bonds (distance) C4'-P energy: -55.422 bonds (distance) P-C4' energy: -57.999 flat angles C4'-P-C4' energy: -49.976 flat angles P-C4'-P energy: -48.257 tors. eta vs tors. theta energy: -81.885 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1072.977246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.977246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.977246 (E_RNA) where: Base-Base interactions energy: -638.121 where: short stacking energy: -270.500 Base-Backbone interact. energy: 0.228 local terms energy: -255.084008 where: bonds (distance) C4'-P energy: -46.124 bonds (distance) P-C4' energy: -39.436 flat angles C4'-P-C4' energy: -59.699 flat angles P-C4'-P energy: -40.672 tors. eta vs tors. theta energy: -69.153 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1040.784587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.784587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.184587 (E_RNA) where: Base-Base interactions energy: -599.043 where: short stacking energy: -243.332 Base-Backbone interact. energy: 2.100 local terms energy: -269.241496 where: bonds (distance) C4'-P energy: -45.800 bonds (distance) P-C4' energy: -49.957 flat angles C4'-P-C4' energy: -58.328 flat angles P-C4'-P energy: -43.902 tors. eta vs tors. theta energy: -71.254 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1022.942853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.942853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.542853 (E_RNA) where: Base-Base interactions energy: -589.845 where: short stacking energy: -231.936 Base-Backbone interact. energy: -0.735 local terms energy: -255.962761 where: bonds (distance) C4'-P energy: -48.501 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -57.462 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -66.287 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -978.532720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.532720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.132720 (E_RNA) where: Base-Base interactions energy: -549.972 where: short stacking energy: -215.987 Base-Backbone interact. energy: 0.399 local terms energy: -252.559420 where: bonds (distance) C4'-P energy: -48.270 bonds (distance) P-C4' energy: -54.753 flat angles C4'-P-C4' energy: -55.088 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -67.464 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -986.865298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.865298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.065298 (E_RNA) where: Base-Base interactions energy: -549.869 where: short stacking energy: -225.864 Base-Backbone interact. energy: -0.930 local terms energy: -263.265904 where: bonds (distance) C4'-P energy: -39.937 bonds (distance) P-C4' energy: -53.739 flat angles C4'-P-C4' energy: -56.884 flat angles P-C4'-P energy: -38.809 tors. eta vs tors. theta energy: -73.896 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -944.169489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.169489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.369489 (E_RNA) where: Base-Base interactions energy: -544.167 where: short stacking energy: -213.093 Base-Backbone interact. energy: -1.619 local terms energy: -225.584194 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -35.595 flat angles C4'-P-C4' energy: -53.488 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -60.491 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -914.980900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.980900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.180900 (E_RNA) where: Base-Base interactions energy: -519.861 where: short stacking energy: -199.282 Base-Backbone interact. energy: -1.533 local terms energy: -220.787367 where: bonds (distance) C4'-P energy: -46.168 bonds (distance) P-C4' energy: -42.007 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -54.206 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -941.601132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.601132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.201132 (E_RNA) where: Base-Base interactions energy: -530.450 where: short stacking energy: -204.004 Base-Backbone interact. energy: -0.249 local terms energy: -234.502566 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -57.259 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -60.395 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1120.815269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.815269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.815269 (E_RNA) where: Base-Base interactions energy: -646.321 where: short stacking energy: -269.146 Base-Backbone interact. energy: -1.361 local terms energy: -293.133598 where: bonds (distance) C4'-P energy: -58.243 bonds (distance) P-C4' energy: -48.877 flat angles C4'-P-C4' energy: -63.580 flat angles P-C4'-P energy: -42.274 tors. eta vs tors. theta energy: -80.159 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1122.400726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.400726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.000726 (E_RNA) where: Base-Base interactions energy: -650.348 where: short stacking energy: -278.573 Base-Backbone interact. energy: -0.920 local terms energy: -294.732278 where: bonds (distance) C4'-P energy: -51.415 bonds (distance) P-C4' energy: -59.155 flat angles C4'-P-C4' energy: -61.851 flat angles P-C4'-P energy: -41.082 tors. eta vs tors. theta energy: -81.229 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1077.307845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.307845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.107845 (E_RNA) where: Base-Base interactions energy: -632.638 where: short stacking energy: -254.584 Base-Backbone interact. energy: -0.332 local terms energy: -266.137922 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -51.395 flat angles C4'-P-C4' energy: -58.625 flat angles P-C4'-P energy: -37.933 tors. eta vs tors. theta energy: -71.534 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1063.626209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.626209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.626209 (E_RNA) where: Base-Base interactions energy: -620.011 where: short stacking energy: -253.979 Base-Backbone interact. energy: 3.427 local terms energy: -267.041744 where: bonds (distance) C4'-P energy: -52.685 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -64.139 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -72.016 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1062.783107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.783107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.783107 (E_RNA) where: Base-Base interactions energy: -612.519 where: short stacking energy: -255.839 Base-Backbone interact. energy: -0.299 local terms energy: -269.965524 where: bonds (distance) C4'-P energy: -51.647 bonds (distance) P-C4' energy: -54.114 flat angles C4'-P-C4' energy: -59.428 flat angles P-C4'-P energy: -39.164 tors. eta vs tors. theta energy: -65.613 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -971.320657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.320657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.520657 (E_RNA) where: Base-Base interactions energy: -558.137 where: short stacking energy: -213.448 Base-Backbone interact. energy: -0.474 local terms energy: -239.909949 where: bonds (distance) C4'-P energy: -49.952 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -47.063 flat angles P-C4'-P energy: -36.110 tors. eta vs tors. theta energy: -61.938 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -983.129717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.129717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.929717 (E_RNA) where: Base-Base interactions energy: -552.614 where: short stacking energy: -202.590 Base-Backbone interact. energy: 1.560 local terms energy: -253.875610 where: bonds (distance) C4'-P energy: -50.661 bonds (distance) P-C4' energy: -54.212 flat angles C4'-P-C4' energy: -55.386 flat angles P-C4'-P energy: -41.975 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -977.254499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.254499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.654499 (E_RNA) where: Base-Base interactions energy: -544.767 where: short stacking energy: -206.884 Base-Backbone interact. energy: 1.074 local terms energy: -258.962184 where: bonds (distance) C4'-P energy: -53.767 bonds (distance) P-C4' energy: -50.558 flat angles C4'-P-C4' energy: -60.077 flat angles P-C4'-P energy: -36.070 tors. eta vs tors. theta energy: -58.491 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -923.404530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.404530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.004530 (E_RNA) where: Base-Base interactions energy: -507.551 where: short stacking energy: -178.317 Base-Backbone interact. energy: -0.953 local terms energy: -238.500633 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -59.448 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -57.853 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -881.288371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.288371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.688371 (E_RNA) where: Base-Base interactions energy: -497.679 where: short stacking energy: -186.865 Base-Backbone interact. energy: -1.073 local terms energy: -207.936556 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -51.906 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1122.226579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.226579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.226579 (E_RNA) where: Base-Base interactions energy: -655.320 where: short stacking energy: -270.402 Base-Backbone interact. energy: -0.353 local terms energy: -286.553428 where: bonds (distance) C4'-P energy: -57.328 bonds (distance) P-C4' energy: -55.431 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -43.925 tors. eta vs tors. theta energy: -81.505 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1098.936497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.936497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.736497 (E_RNA) where: Base-Base interactions energy: -639.687 where: short stacking energy: -262.733 Base-Backbone interact. energy: -1.726 local terms energy: -279.324062 where: bonds (distance) C4'-P energy: -46.936 bonds (distance) P-C4' energy: -48.381 flat angles C4'-P-C4' energy: -56.066 flat angles P-C4'-P energy: -45.199 tors. eta vs tors. theta energy: -82.742 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1101.872638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.872638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.872638 (E_RNA) where: Base-Base interactions energy: -641.284 where: short stacking energy: -261.875 Base-Backbone interact. energy: -0.231 local terms energy: -280.357149 where: bonds (distance) C4'-P energy: -51.634 bonds (distance) P-C4' energy: -49.987 flat angles C4'-P-C4' energy: -62.874 flat angles P-C4'-P energy: -40.793 tors. eta vs tors. theta energy: -75.069 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1062.587664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.587664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.387664 (E_RNA) where: Base-Base interactions energy: -625.342 where: short stacking energy: -245.755 Base-Backbone interact. energy: -1.479 local terms energy: -257.566799 where: bonds (distance) C4'-P energy: -50.091 bonds (distance) P-C4' energy: -53.140 flat angles C4'-P-C4' energy: -48.455 flat angles P-C4'-P energy: -40.417 tors. eta vs tors. theta energy: -65.463 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1030.165522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.165522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.965522 (E_RNA) where: Base-Base interactions energy: -582.434 where: short stacking energy: -245.633 Base-Backbone interact. energy: -0.826 local terms energy: -268.706219 where: bonds (distance) C4'-P energy: -52.366 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -57.086 flat angles P-C4'-P energy: -41.037 tors. eta vs tors. theta energy: -74.149 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -977.190947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.190947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.790947 (E_RNA) where: Base-Base interactions energy: -548.417 where: short stacking energy: -217.826 Base-Backbone interact. energy: -0.464 local terms energy: -251.909786 where: bonds (distance) C4'-P energy: -44.662 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -61.280 flat angles P-C4'-P energy: -38.770 tors. eta vs tors. theta energy: -57.789 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -982.470916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.470916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.270916 (E_RNA) where: Base-Base interactions energy: -545.651 where: short stacking energy: -216.793 Base-Backbone interact. energy: -1.055 local terms energy: -257.564964 where: bonds (distance) C4'-P energy: -49.832 bonds (distance) P-C4' energy: -59.352 flat angles C4'-P-C4' energy: -51.557 flat angles P-C4'-P energy: -37.227 tors. eta vs tors. theta energy: -59.596 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -945.929482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.929482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.129482 (E_RNA) where: Base-Base interactions energy: -546.205 where: short stacking energy: -204.809 Base-Backbone interact. energy: 0.316 local terms energy: -227.240287 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -49.565 flat angles P-C4'-P energy: -32.240 tors. eta vs tors. theta energy: -64.957 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -944.428340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.428340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.628340 (E_RNA) where: Base-Base interactions energy: -532.651 where: short stacking energy: -204.318 Base-Backbone interact. energy: -2.144 local terms energy: -236.832690 where: bonds (distance) C4'-P energy: -57.492 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -49.239 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -60.645 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -942.723239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.723239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.723239 (E_RNA) where: Base-Base interactions energy: -527.253 where: short stacking energy: -196.747 Base-Backbone interact. energy: 2.453 local terms energy: -237.923374 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -46.435 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -41.699 tors. eta vs tors. theta energy: -56.692 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1115.636413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.636413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.436413 (E_RNA) where: Base-Base interactions energy: -645.036 where: short stacking energy: -243.646 Base-Backbone interact. energy: -0.255 local terms energy: -292.145011 where: bonds (distance) C4'-P energy: -63.382 bonds (distance) P-C4' energy: -56.478 flat angles C4'-P-C4' energy: -60.718 flat angles P-C4'-P energy: -36.826 tors. eta vs tors. theta energy: -74.741 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1110.935116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.935116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.535116 (E_RNA) where: Base-Base interactions energy: -645.330 where: short stacking energy: -271.335 Base-Backbone interact. energy: -0.883 local terms energy: -288.321463 where: bonds (distance) C4'-P energy: -53.081 bonds (distance) P-C4' energy: -57.612 flat angles C4'-P-C4' energy: -57.425 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -85.337 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1089.864800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.864800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.264800 (E_RNA) where: Base-Base interactions energy: -641.047 where: short stacking energy: -261.482 Base-Backbone interact. energy: -1.097 local terms energy: -273.120845 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -50.419 flat angles C4'-P-C4' energy: -64.484 flat angles P-C4'-P energy: -42.486 tors. eta vs tors. theta energy: -75.322 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1054.022024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.022024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.622024 (E_RNA) where: Base-Base interactions energy: -618.253 where: short stacking energy: -249.246 Base-Backbone interact. energy: 1.671 local terms energy: -261.040117 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -52.921 flat angles C4'-P-C4' energy: -51.377 flat angles P-C4'-P energy: -43.020 tors. eta vs tors. theta energy: -71.085 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1078.107848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.107848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.907848 (E_RNA) where: Base-Base interactions energy: -626.164 where: short stacking energy: -256.753 Base-Backbone interact. energy: -1.157 local terms energy: -272.586271 where: bonds (distance) C4'-P energy: -54.139 bonds (distance) P-C4' energy: -41.779 flat angles C4'-P-C4' energy: -57.461 flat angles P-C4'-P energy: -45.162 tors. eta vs tors. theta energy: -74.044 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -955.146363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.146363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.546363 (E_RNA) where: Base-Base interactions energy: -549.882 where: short stacking energy: -216.252 Base-Backbone interact. energy: -1.754 local terms energy: -228.909611 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -48.372 flat angles C4'-P-C4' energy: -55.331 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1003.694055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.694055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.694055 (E_RNA) where: Base-Base interactions energy: -578.800 where: short stacking energy: -216.107 Base-Backbone interact. energy: 0.247 local terms energy: -245.140406 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -48.475 flat angles C4'-P-C4' energy: -56.613 flat angles P-C4'-P energy: -33.973 tors. eta vs tors. theta energy: -62.439 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -972.601658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.601658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.401658 (E_RNA) where: Base-Base interactions energy: -574.735 where: short stacking energy: -225.383 Base-Backbone interact. energy: -1.772 local terms energy: -217.895296 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -53.750 flat angles C4'-P-C4' energy: -50.743 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -61.784 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -937.268414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.268414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.668414 (E_RNA) where: Base-Base interactions energy: -547.556 where: short stacking energy: -214.575 Base-Backbone interact. energy: 0.003 local terms energy: -215.115564 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -50.635 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -44.961 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -895.200735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.200735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.800735 (E_RNA) where: Base-Base interactions energy: -499.219 where: short stacking energy: -199.982 Base-Backbone interact. energy: -0.496 local terms energy: -228.085916 where: bonds (distance) C4'-P energy: -39.171 bonds (distance) P-C4' energy: -47.809 flat angles C4'-P-C4' energy: -51.896 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -56.115 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1131.545244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.545244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.145244 (E_RNA) where: Base-Base interactions energy: -660.116 where: short stacking energy: -281.484 Base-Backbone interact. energy: 0.058 local terms energy: -295.086419 where: bonds (distance) C4'-P energy: -51.541 bonds (distance) P-C4' energy: -57.232 flat angles C4'-P-C4' energy: -61.502 flat angles P-C4'-P energy: -44.228 tors. eta vs tors. theta energy: -80.583 Dist. restrs. and SS energy: -176.400 (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: 458 Temperature: 0.950000 Total energy: -1123.915293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.915293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.715293 (E_RNA) where: Base-Base interactions energy: -667.745 where: short stacking energy: -274.065 Base-Backbone interact. energy: 3.002 local terms energy: -280.971773 where: bonds (distance) C4'-P energy: -55.234 bonds (distance) P-C4' energy: -54.936 flat angles C4'-P-C4' energy: -56.511 flat angles P-C4'-P energy: -38.141 tors. eta vs tors. theta energy: -76.150 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1080.065122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.065122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.665122 (E_RNA) where: Base-Base interactions energy: -627.047 where: short stacking energy: -254.012 Base-Backbone interact. energy: -0.615 local terms energy: -276.003916 where: bonds (distance) C4'-P energy: -53.013 bonds (distance) P-C4' energy: -49.861 flat angles C4'-P-C4' energy: -61.161 flat angles P-C4'-P energy: -46.378 tors. eta vs tors. theta energy: -65.590 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1031.050002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.050002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.850002 (E_RNA) where: Base-Base interactions energy: -599.810 where: short stacking energy: -247.980 Base-Backbone interact. energy: 1.903 local terms energy: -254.942521 where: bonds (distance) C4'-P energy: -49.760 bonds (distance) P-C4' energy: -54.748 flat angles C4'-P-C4' energy: -49.935 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -70.594 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1044.788312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.788312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.588312 (E_RNA) where: Base-Base interactions energy: -611.754 where: short stacking energy: -255.579 Base-Backbone interact. energy: 0.400 local terms energy: -255.234130 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -48.187 flat angles C4'-P-C4' energy: -59.002 flat angles P-C4'-P energy: -37.623 tors. eta vs tors. theta energy: -72.862 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -999.147493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.147493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.547493 (E_RNA) where: Base-Base interactions energy: -569.373 where: short stacking energy: -226.475 Base-Backbone interact. energy: 0.678 local terms energy: -255.852808 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -54.306 flat angles C4'-P-C4' energy: -55.489 flat angles P-C4'-P energy: -37.869 tors. eta vs tors. theta energy: -67.402 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -955.940372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.940372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.540372 (E_RNA) where: Base-Base interactions energy: -542.998 where: short stacking energy: -220.655 Base-Backbone interact. energy: 0.971 local terms energy: -237.513182 where: bonds (distance) C4'-P energy: -49.035 bonds (distance) P-C4' energy: -46.458 flat angles C4'-P-C4' energy: -53.156 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -62.482 Dist. restrs. and SS energy: -176.400 (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: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -970.924011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.924011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.524011 (E_RNA) where: Base-Base interactions energy: -551.027 where: short stacking energy: -199.092 Base-Backbone interact. energy: 3.493 local terms energy: -246.990248 where: bonds (distance) C4'-P energy: -53.623 bonds (distance) P-C4' energy: -50.497 flat angles C4'-P-C4' energy: -49.706 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -62.978 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -913.982152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.982152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.782152 (E_RNA) where: Base-Base interactions energy: -519.743 where: short stacking energy: -188.658 Base-Backbone interact. energy: -1.189 local terms energy: -214.849575 where: bonds (distance) C4'-P energy: -45.206 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -37.945 tors. eta vs tors. theta energy: -44.399 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -869.945308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.945308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.545308 (E_RNA) where: Base-Base interactions energy: -476.351 where: short stacking energy: -198.887 Base-Backbone interact. energy: -1.042 local terms energy: -216.152714 where: bonds (distance) C4'-P energy: -45.428 bonds (distance) P-C4' energy: -37.676 flat angles C4'-P-C4' energy: -57.291 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -54.142 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1126.881074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.881074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.081074 (E_RNA) where: Base-Base interactions energy: -665.261 where: short stacking energy: -261.443 Base-Backbone interact. energy: -1.323 local terms energy: -287.497416 where: bonds (distance) C4'-P energy: -56.915 bonds (distance) P-C4' energy: -54.847 flat angles C4'-P-C4' energy: -60.909 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -81.246 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1101.929360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.929360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.729360 (E_RNA) where: Base-Base interactions energy: -636.924 where: short stacking energy: -269.411 Base-Backbone interact. energy: -1.416 local terms energy: -285.389085 where: bonds (distance) C4'-P energy: -45.254 bonds (distance) P-C4' energy: -59.000 flat angles C4'-P-C4' energy: -59.318 flat angles P-C4'-P energy: -42.703 tors. eta vs tors. theta energy: -79.114 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1060.882365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.882365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.682365 (E_RNA) where: Base-Base interactions energy: -626.503 where: short stacking energy: -245.570 Base-Backbone interact. energy: -0.309 local terms energy: -255.869793 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -51.276 flat angles C4'-P-C4' energy: -54.071 flat angles P-C4'-P energy: -33.713 tors. eta vs tors. theta energy: -67.523 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1034.735497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.735497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.735497 (E_RNA) where: Base-Base interactions energy: -588.237 where: short stacking energy: -237.708 Base-Backbone interact. energy: -0.337 local terms energy: -266.160805 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -56.630 flat angles C4'-P-C4' energy: -60.098 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -73.165 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1052.267036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.267036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.067036 (E_RNA) where: Base-Base interactions energy: -608.100 where: short stacking energy: -255.759 Base-Backbone interact. energy: -0.150 local terms energy: -265.816835 where: bonds (distance) C4'-P energy: -37.664 bonds (distance) P-C4' energy: -54.515 flat angles C4'-P-C4' energy: -60.161 flat angles P-C4'-P energy: -38.715 tors. eta vs tors. theta energy: -74.762 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -981.760623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.760623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.360623 (E_RNA) where: Base-Base interactions energy: -551.541 where: short stacking energy: -214.526 Base-Backbone interact. energy: -1.102 local terms energy: -252.718219 where: bonds (distance) C4'-P energy: -49.203 bonds (distance) P-C4' energy: -53.054 flat angles C4'-P-C4' energy: -58.030 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -56.423 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -965.209929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.209929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.609929 (E_RNA) where: Base-Base interactions energy: -561.162 where: short stacking energy: -219.924 Base-Backbone interact. energy: -0.745 local terms energy: -228.703071 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -48.400 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -56.690 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -945.401556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.401556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.401556 (E_RNA) where: Base-Base interactions energy: -527.797 where: short stacking energy: -206.492 Base-Backbone interact. energy: -2.165 local terms energy: -235.439663 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -55.899 flat angles C4'-P-C4' energy: -45.277 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -61.476 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -977.325486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.325486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.125486 (E_RNA) where: Base-Base interactions energy: -557.943 where: short stacking energy: -206.348 Base-Backbone interact. energy: -0.920 local terms energy: -240.263055 where: bonds (distance) C4'-P energy: -50.218 bonds (distance) P-C4' energy: -49.333 flat angles C4'-P-C4' energy: -48.761 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -59.913 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -898.809703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.809703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.009703 (E_RNA) where: Base-Base interactions energy: -508.708 where: short stacking energy: -195.239 Base-Backbone interact. energy: -1.538 local terms energy: -215.764477 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -50.535 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1144.873784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.873784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.473784 (E_RNA) where: Base-Base interactions energy: -665.648 where: short stacking energy: -283.029 Base-Backbone interact. energy: -0.159 local terms energy: -302.666752 where: bonds (distance) C4'-P energy: -64.151 bonds (distance) P-C4' energy: -58.141 flat angles C4'-P-C4' energy: -59.371 flat angles P-C4'-P energy: -41.609 tors. eta vs tors. theta energy: -79.395 Dist. restrs. and SS energy: -176.400 (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: 460 Temperature: 0.950000 Total energy: -1104.535980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.535980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.535980 (E_RNA) where: Base-Base interactions energy: -626.991 where: short stacking energy: -271.383 Base-Backbone interact. energy: -1.463 local terms energy: -296.082129 where: bonds (distance) C4'-P energy: -59.461 bonds (distance) P-C4' energy: -51.516 flat angles C4'-P-C4' energy: -58.693 flat angles P-C4'-P energy: -45.987 tors. eta vs tors. theta energy: -80.424 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1059.224619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.224619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.024619 (E_RNA) where: Base-Base interactions energy: -614.171 where: short stacking energy: -244.548 Base-Backbone interact. energy: 0.619 local terms energy: -267.472866 where: bonds (distance) C4'-P energy: -54.918 bonds (distance) P-C4' energy: -46.398 flat angles C4'-P-C4' energy: -61.881 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -70.371 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1039.692414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.692414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.292414 (E_RNA) where: Base-Base interactions energy: -583.696 where: short stacking energy: -232.676 Base-Backbone interact. energy: 1.930 local terms energy: -281.527325 where: bonds (distance) C4'-P energy: -59.156 bonds (distance) P-C4' energy: -55.510 flat angles C4'-P-C4' energy: -59.541 flat angles P-C4'-P energy: -39.587 tors. eta vs tors. theta energy: -67.733 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1009.636440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.636440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.036440 (E_RNA) where: Base-Base interactions energy: -570.410 where: short stacking energy: -232.232 Base-Backbone interact. energy: -1.306 local terms energy: -263.320294 where: bonds (distance) C4'-P energy: -49.534 bonds (distance) P-C4' energy: -51.623 flat angles C4'-P-C4' energy: -57.955 flat angles P-C4'-P energy: -36.261 tors. eta vs tors. theta energy: -67.947 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1016.250203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.250203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.250203 (E_RNA) where: Base-Base interactions energy: -576.673 where: short stacking energy: -240.777 Base-Backbone interact. energy: -1.275 local terms energy: -258.303011 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -48.509 flat angles C4'-P-C4' energy: -59.921 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -73.593 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -956.593548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.593548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.393548 (E_RNA) where: Base-Base interactions energy: -553.896 where: short stacking energy: -217.183 Base-Backbone interact. energy: -1.063 local terms energy: -223.433939 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -50.132 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -56.752 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -947.609255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.609255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.409255 (E_RNA) where: Base-Base interactions energy: -538.044 where: short stacking energy: -197.997 Base-Backbone interact. energy: -0.026 local terms energy: -231.339157 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -55.797 flat angles P-C4'-P energy: -36.015 tors. eta vs tors. theta energy: -53.893 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -970.448805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.448805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.248805 (E_RNA) where: Base-Base interactions energy: -563.923 where: short stacking energy: -215.312 Base-Backbone interact. energy: -0.996 local terms energy: -227.329317 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -66.325 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -876.815926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.815926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.415926 (E_RNA) where: Base-Base interactions energy: -510.118 where: short stacking energy: -189.171 Base-Backbone interact. energy: -1.869 local terms energy: -188.428352 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1123.051839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.051839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.851839 (E_RNA) where: Base-Base interactions energy: -645.111 where: short stacking energy: -277.126 Base-Backbone interact. energy: -1.046 local terms energy: -298.694859 where: bonds (distance) C4'-P energy: -49.789 bonds (distance) P-C4' energy: -57.842 flat angles C4'-P-C4' energy: -59.495 flat angles P-C4'-P energy: -42.577 tors. eta vs tors. theta energy: -88.993 Dist. restrs. and SS energy: -178.200 (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: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1102.290673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.290673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.890673 (E_RNA) where: Base-Base interactions energy: -646.049 where: short stacking energy: -274.006 Base-Backbone interact. energy: -0.433 local terms energy: -279.408110 where: bonds (distance) C4'-P energy: -48.009 bonds (distance) P-C4' energy: -49.162 flat angles C4'-P-C4' energy: -54.738 flat angles P-C4'-P energy: -42.014 tors. eta vs tors. theta energy: -85.485 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1077.066997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.066997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.666997 (E_RNA) where: Base-Base interactions energy: -623.166 where: short stacking energy: -253.730 Base-Backbone interact. energy: -0.363 local terms energy: -277.137940 where: bonds (distance) C4'-P energy: -55.277 bonds (distance) P-C4' energy: -52.900 flat angles C4'-P-C4' energy: -53.840 flat angles P-C4'-P energy: -41.269 tors. eta vs tors. theta energy: -73.851 Dist. restrs. and SS energy: -176.400 (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: 461 Temperature: 1.050000 Total energy: -1031.013995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.013995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.613995 (E_RNA) where: Base-Base interactions energy: -587.094 where: short stacking energy: -252.308 Base-Backbone interact. energy: -1.593 local terms energy: -265.926318 where: bonds (distance) C4'-P energy: -50.317 bonds (distance) P-C4' energy: -51.942 flat angles C4'-P-C4' energy: -57.146 flat angles P-C4'-P energy: -41.665 tors. eta vs tors. theta energy: -64.857 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1038.734555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.734555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.334555 (E_RNA) where: Base-Base interactions energy: -613.325 where: short stacking energy: -228.794 Base-Backbone interact. energy: -0.571 local terms energy: -248.438657 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -56.947 flat angles P-C4'-P energy: -40.057 tors. eta vs tors. theta energy: -65.892 Dist. restrs. and SS energy: -176.400 (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: 461 Temperature: 1.150000 Total energy: -984.981358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.981358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.581358 (E_RNA) where: Base-Base interactions energy: -563.999 where: short stacking energy: -228.000 Base-Backbone interact. energy: 0.547 local terms energy: -245.129997 where: bonds (distance) C4'-P energy: -50.489 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -55.182 flat angles P-C4'-P energy: -35.693 tors. eta vs tors. theta energy: -62.927 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -993.773057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.773057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.173057 (E_RNA) where: Base-Base interactions energy: -576.136 where: short stacking energy: -238.732 Base-Backbone interact. energy: -0.121 local terms energy: -242.916344 where: bonds (distance) C4'-P energy: -46.647 bonds (distance) P-C4' energy: -35.416 flat angles C4'-P-C4' energy: -52.903 flat angles P-C4'-P energy: -41.489 tors. eta vs tors. theta energy: -66.462 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -952.401954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.401954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.801954 (E_RNA) where: Base-Base interactions energy: -550.207 where: short stacking energy: -209.196 Base-Backbone interact. energy: 0.628 local terms energy: -228.223532 where: bonds (distance) C4'-P energy: -45.356 bonds (distance) P-C4' energy: -50.500 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -58.108 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -997.153847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.153847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.753847 (E_RNA) where: Base-Base interactions energy: -563.212 where: short stacking energy: -237.307 Base-Backbone interact. energy: -0.371 local terms energy: -257.170538 where: bonds (distance) C4'-P energy: -54.303 bonds (distance) P-C4' energy: -49.149 flat angles C4'-P-C4' energy: -47.504 flat angles P-C4'-P energy: -38.252 tors. eta vs tors. theta energy: -67.962 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -908.068830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.068830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.668830 (E_RNA) where: Base-Base interactions energy: -512.911 where: short stacking energy: -199.876 Base-Backbone interact. energy: 0.968 local terms energy: -219.725095 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -53.415 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1125.722686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.722686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.322686 (E_RNA) where: Base-Base interactions energy: -644.112 where: short stacking energy: -267.666 Base-Backbone interact. energy: 0.629 local terms energy: -305.839652 where: bonds (distance) C4'-P energy: -57.156 bonds (distance) P-C4' energy: -63.095 flat angles C4'-P-C4' energy: -61.031 flat angles P-C4'-P energy: -46.226 tors. eta vs tors. theta energy: -78.332 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1103.980100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.980100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.780100 (E_RNA) where: Base-Base interactions energy: -638.884 where: short stacking energy: -278.702 Base-Backbone interact. energy: 0.179 local terms energy: -287.075362 where: bonds (distance) C4'-P energy: -51.956 bonds (distance) P-C4' energy: -51.191 flat angles C4'-P-C4' energy: -58.875 flat angles P-C4'-P energy: -47.117 tors. eta vs tors. theta energy: -77.937 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1068.547301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.547301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.147301 (E_RNA) where: Base-Base interactions energy: -610.985 where: short stacking energy: -254.527 Base-Backbone interact. energy: -1.362 local terms energy: -279.800093 where: bonds (distance) C4'-P energy: -50.457 bonds (distance) P-C4' energy: -57.321 flat angles C4'-P-C4' energy: -63.100 flat angles P-C4'-P energy: -43.757 tors. eta vs tors. theta energy: -65.165 Dist. restrs. and SS energy: -176.400 (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: 462 Temperature: 1.050000 Total energy: -1039.504224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.504224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.504224 (E_RNA) where: Base-Base interactions energy: -587.100 where: short stacking energy: -229.324 Base-Backbone interact. energy: 1.336 local terms energy: -273.739539 where: bonds (distance) C4'-P energy: -52.068 bonds (distance) P-C4' energy: -60.861 flat angles C4'-P-C4' energy: -60.354 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -67.995 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1064.740958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.740958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.540958 (E_RNA) where: Base-Base interactions energy: -623.065 where: short stacking energy: -267.762 Base-Backbone interact. energy: -1.846 local terms energy: -261.629531 where: bonds (distance) C4'-P energy: -49.898 bonds (distance) P-C4' energy: -49.241 flat angles C4'-P-C4' energy: -45.247 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -78.852 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -984.753787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.753787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.153787 (E_RNA) where: Base-Base interactions energy: -570.349 where: short stacking energy: -230.766 Base-Backbone interact. energy: 1.209 local terms energy: -241.013498 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -62.708 flat angles P-C4'-P energy: -36.916 tors. eta vs tors. theta energy: -62.548 Dist. restrs. and SS energy: -174.600 (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: 462 Temperature: 1.200000 Total energy: -970.122320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.122320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.522320 (E_RNA) where: Base-Base interactions energy: -555.441 where: short stacking energy: -203.582 Base-Backbone interact. energy: -1.310 local terms energy: -238.771348 where: bonds (distance) C4'-P energy: -50.752 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -48.733 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -60.519 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -977.641393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.641393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.641393 (E_RNA) where: Base-Base interactions energy: -565.202 where: short stacking energy: -233.617 Base-Backbone interact. energy: -1.675 local terms energy: -230.763756 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -52.528 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -64.719 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -960.692975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.692975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.492975 (E_RNA) where: Base-Base interactions energy: -533.157 where: short stacking energy: -207.503 Base-Backbone interact. energy: -0.716 local terms energy: -248.619849 where: bonds (distance) C4'-P energy: -44.318 bonds (distance) P-C4' energy: -56.613 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -67.474 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -922.369151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.369151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.769151 (E_RNA) where: Base-Base interactions energy: -522.653 where: short stacking energy: -205.984 Base-Backbone interact. energy: 0.026 local terms energy: -225.142890 where: bonds (distance) C4'-P energy: -48.023 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -51.248 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -53.498 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1141.412124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.412124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.412124 (E_RNA) where: Base-Base interactions energy: -679.366 where: short stacking energy: -270.480 Base-Backbone interact. energy: 0.624 local terms energy: -282.670478 where: bonds (distance) C4'-P energy: -59.649 bonds (distance) P-C4' energy: -51.470 flat angles C4'-P-C4' energy: -59.523 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -80.322 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1102.410337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.410337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.010337 (E_RNA) where: Base-Base interactions energy: -652.880 where: short stacking energy: -266.012 Base-Backbone interact. energy: 0.275 local terms energy: -273.405656 where: bonds (distance) C4'-P energy: -48.872 bonds (distance) P-C4' energy: -57.761 flat angles C4'-P-C4' energy: -60.772 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -73.562 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1084.538873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.538873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.938873 (E_RNA) where: Base-Base interactions energy: -639.967 where: short stacking energy: -264.905 Base-Backbone interact. energy: -0.319 local terms energy: -269.653083 where: bonds (distance) C4'-P energy: -54.591 bonds (distance) P-C4' energy: -54.872 flat angles C4'-P-C4' energy: -50.416 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -79.892 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1081.462888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.462888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.462888 (E_RNA) where: Base-Base interactions energy: -650.071 where: short stacking energy: -262.727 Base-Backbone interact. energy: -0.686 local terms energy: -250.706421 where: bonds (distance) C4'-P energy: -49.767 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -51.899 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -76.380 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1015.035850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.035850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.835850 (E_RNA) where: Base-Base interactions energy: -595.633 where: short stacking energy: -237.335 Base-Backbone interact. energy: -0.493 local terms energy: -240.709602 where: bonds (distance) C4'-P energy: -49.811 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -56.474 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -55.972 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -989.654110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.654110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.454110 (E_RNA) where: Base-Base interactions energy: -569.864 where: short stacking energy: -223.519 Base-Backbone interact. energy: 0.006 local terms energy: -241.596137 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -52.432 flat angles P-C4'-P energy: -36.317 tors. eta vs tors. theta energy: -61.642 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -958.311155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.311155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.711155 (E_RNA) where: Base-Base interactions energy: -543.895 where: short stacking energy: -208.386 Base-Backbone interact. energy: -1.085 local terms energy: -238.730976 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -48.657 flat angles C4'-P-C4' energy: -55.178 flat angles P-C4'-P energy: -34.252 tors. eta vs tors. theta energy: -53.566 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -945.119691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.119691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.719691 (E_RNA) where: Base-Base interactions energy: -546.334 where: short stacking energy: -227.137 Base-Backbone interact. energy: -0.207 local terms energy: -222.179350 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -43.595 flat angles P-C4'-P energy: -36.272 tors. eta vs tors. theta energy: -57.462 Dist. restrs. and SS energy: -176.400 (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: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -911.436628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.436628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.036628 (E_RNA) where: Base-Base interactions energy: -514.611 where: short stacking energy: -189.559 Base-Backbone interact. energy: 1.107 local terms energy: -221.531791 where: bonds (distance) C4'-P energy: -48.335 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -46.829 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -58.369 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -900.059496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.059496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.459496 (E_RNA) where: Base-Base interactions energy: -511.583 where: short stacking energy: -194.573 Base-Backbone interact. energy: -1.535 local terms energy: -212.341620 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1101.108225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.108225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.708225 (E_RNA) where: Base-Base interactions energy: -634.510 where: short stacking energy: -258.170 Base-Backbone interact. energy: 0.491 local terms energy: -290.688866 where: bonds (distance) C4'-P energy: -65.604 bonds (distance) P-C4' energy: -59.857 flat angles C4'-P-C4' energy: -57.128 flat angles P-C4'-P energy: -36.421 tors. eta vs tors. theta energy: -71.679 Dist. restrs. and SS energy: -176.400 (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: 464 Temperature: 0.950000 Total energy: -1115.957870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.957870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.757870 (E_RNA) where: Base-Base interactions energy: -650.728 where: short stacking energy: -272.474 Base-Backbone interact. energy: -1.647 local terms energy: -285.382941 where: bonds (distance) C4'-P energy: -52.048 bonds (distance) P-C4' energy: -56.368 flat angles C4'-P-C4' energy: -58.750 flat angles P-C4'-P energy: -40.523 tors. eta vs tors. theta energy: -77.694 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1102.800205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.800205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.000205 (E_RNA) where: Base-Base interactions energy: -649.408 where: short stacking energy: -257.058 Base-Backbone interact. energy: -0.558 local terms energy: -280.034340 where: bonds (distance) C4'-P energy: -49.673 bonds (distance) P-C4' energy: -51.327 flat angles C4'-P-C4' energy: -65.702 flat angles P-C4'-P energy: -36.845 tors. eta vs tors. theta energy: -76.486 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1075.497585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.497585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.097585 (E_RNA) where: Base-Base interactions energy: -632.036 where: short stacking energy: -266.400 Base-Backbone interact. energy: 1.362 local terms energy: -268.423437 where: bonds (distance) C4'-P energy: -51.177 bonds (distance) P-C4' energy: -56.951 flat angles C4'-P-C4' energy: -46.212 flat angles P-C4'-P energy: -38.245 tors. eta vs tors. theta energy: -75.838 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1036.516718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.516718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.516718 (E_RNA) where: Base-Base interactions energy: -615.003 where: short stacking energy: -238.673 Base-Backbone interact. energy: -1.102 local terms energy: -249.411716 where: bonds (distance) C4'-P energy: -49.875 bonds (distance) P-C4' energy: -51.999 flat angles C4'-P-C4' energy: -57.914 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -64.267 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -989.243623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.243623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.043623 (E_RNA) where: Base-Base interactions energy: -581.523 where: short stacking energy: -227.043 Base-Backbone interact. energy: -1.104 local terms energy: -228.417078 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -57.341 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -54.008 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -991.799227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.799227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.199227 (E_RNA) where: Base-Base interactions energy: -585.077 where: short stacking energy: -241.404 Base-Backbone interact. energy: 0.080 local terms energy: -232.201908 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -57.550 flat angles C4'-P-C4' energy: -51.924 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -64.799 Dist. restrs. and SS energy: -174.600 (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: 464 Temperature: 1.250000 Total energy: -949.354780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.354780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.754780 (E_RNA) where: Base-Base interactions energy: -563.725 where: short stacking energy: -218.647 Base-Backbone interact. energy: -0.828 local terms energy: -210.201377 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -57.938 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -925.940460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.940460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.740460 (E_RNA) where: Base-Base interactions energy: -529.002 where: short stacking energy: -192.974 Base-Backbone interact. energy: -0.479 local terms energy: -218.259123 where: bonds (distance) C4'-P energy: -47.276 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -52.123 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -894.993615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.993615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.993615 (E_RNA) where: Base-Base interactions energy: -520.492 where: short stacking energy: -192.814 Base-Backbone interact. energy: -0.872 local terms energy: -193.629569 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -37.043 flat angles C4'-P-C4' energy: -46.349 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1109.112406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.112406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.912406 (E_RNA) where: Base-Base interactions energy: -641.189 where: short stacking energy: -270.003 Base-Backbone interact. energy: 0.543 local terms energy: -290.266268 where: bonds (distance) C4'-P energy: -47.238 bonds (distance) P-C4' energy: -58.833 flat angles C4'-P-C4' energy: -67.477 flat angles P-C4'-P energy: -42.997 tors. eta vs tors. theta energy: -73.721 Dist. restrs. and SS energy: -178.200 (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: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1109.120046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.120046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.720046 (E_RNA) where: Base-Base interactions energy: -654.714 where: short stacking energy: -250.967 Base-Backbone interact. energy: -1.825 local terms energy: -276.180986 where: bonds (distance) C4'-P energy: -58.882 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -61.056 flat angles P-C4'-P energy: -36.472 tors. eta vs tors. theta energy: -75.989 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1088.637162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.637162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.437162 (E_RNA) where: Base-Base interactions energy: -617.005 where: short stacking energy: -246.884 Base-Backbone interact. energy: 0.997 local terms energy: -294.429120 where: bonds (distance) C4'-P energy: -53.168 bonds (distance) P-C4' energy: -56.864 flat angles C4'-P-C4' energy: -63.493 flat angles P-C4'-P energy: -45.761 tors. eta vs tors. theta energy: -75.143 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1090.890729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.890729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.090729 (E_RNA) where: Base-Base interactions energy: -648.443 where: short stacking energy: -262.922 Base-Backbone interact. energy: 0.982 local terms energy: -270.629897 where: bonds (distance) C4'-P energy: -52.472 bonds (distance) P-C4' energy: -52.000 flat angles C4'-P-C4' energy: -53.266 flat angles P-C4'-P energy: -33.150 tors. eta vs tors. theta energy: -79.741 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1027.161640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.161640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.761640 (E_RNA) where: Base-Base interactions energy: -600.316 where: short stacking energy: -227.397 Base-Backbone interact. energy: -0.956 local terms energy: -249.489897 where: bonds (distance) C4'-P energy: -50.258 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -55.327 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -66.991 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -988.249470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.249470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.249470 (E_RNA) where: Base-Base interactions energy: -564.981 where: short stacking energy: -217.067 Base-Backbone interact. energy: -2.852 local terms energy: -240.416457 where: bonds (distance) C4'-P energy: -37.286 bonds (distance) P-C4' energy: -49.538 flat angles C4'-P-C4' energy: -50.896 flat angles P-C4'-P energy: -38.911 tors. eta vs tors. theta energy: -63.786 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -983.500984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.500984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.500984 (E_RNA) where: Base-Base interactions energy: -570.424 where: short stacking energy: -220.357 Base-Backbone interact. energy: -0.760 local terms energy: -241.317589 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -52.277 flat angles C4'-P-C4' energy: -50.978 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -63.665 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -943.155565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.155565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.155565 (E_RNA) where: Base-Base interactions energy: -549.790 where: short stacking energy: -204.317 Base-Backbone interact. energy: 0.449 local terms energy: -213.814522 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -39.913 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -935.395030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.395030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.995030 (E_RNA) where: Base-Base interactions energy: -535.107 where: short stacking energy: -205.133 Base-Backbone interact. energy: -1.333 local terms energy: -222.555305 where: bonds (distance) C4'-P energy: -47.671 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -48.192 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -59.614 Dist. restrs. and SS energy: -176.400 (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: 465 Temperature: 1.350000 Total energy: -888.854921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.854921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.454921 (E_RNA) where: Base-Base interactions energy: -499.191 where: short stacking energy: -182.857 Base-Backbone interact. energy: 0.669 local terms energy: -213.932861 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -51.662 flat angles C4'-P-C4' energy: -52.942 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1132.090018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.090018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.090018 (E_RNA) where: Base-Base interactions energy: -676.921 where: short stacking energy: -277.387 Base-Backbone interact. energy: -0.712 local terms energy: -274.456653 where: bonds (distance) C4'-P energy: -49.085 bonds (distance) P-C4' energy: -54.109 flat angles C4'-P-C4' energy: -52.695 flat angles P-C4'-P energy: -39.362 tors. eta vs tors. theta energy: -79.205 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1086.428319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.428319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.028319 (E_RNA) where: Base-Base interactions energy: -635.199 where: short stacking energy: -241.321 Base-Backbone interact. energy: -0.446 local terms energy: -274.383727 where: bonds (distance) C4'-P energy: -53.224 bonds (distance) P-C4' energy: -55.834 flat angles C4'-P-C4' energy: -57.507 flat angles P-C4'-P energy: -42.240 tors. eta vs tors. theta energy: -65.578 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1121.742559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.742559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.142559 (E_RNA) where: Base-Base interactions energy: -653.177 where: short stacking energy: -267.685 Base-Backbone interact. energy: 0.169 local terms energy: -294.135086 where: bonds (distance) C4'-P energy: -57.336 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -64.237 flat angles P-C4'-P energy: -49.700 tors. eta vs tors. theta energy: -78.504 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1052.058760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.058760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.058760 (E_RNA) where: Base-Base interactions energy: -600.086 where: short stacking energy: -250.105 Base-Backbone interact. energy: -0.420 local terms energy: -271.553253 where: bonds (distance) C4'-P energy: -50.296 bonds (distance) P-C4' energy: -61.891 flat angles C4'-P-C4' energy: -52.624 flat angles P-C4'-P energy: -38.053 tors. eta vs tors. theta energy: -68.689 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1038.854101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.854101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.454101 (E_RNA) where: Base-Base interactions energy: -598.020 where: short stacking energy: -230.128 Base-Backbone interact. energy: -1.421 local terms energy: -263.013044 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -52.954 flat angles C4'-P-C4' energy: -61.811 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -66.070 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -972.820203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.820203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.620203 (E_RNA) where: Base-Base interactions energy: -555.696 where: short stacking energy: -226.967 Base-Backbone interact. energy: -1.105 local terms energy: -237.819716 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -39.078 tors. eta vs tors. theta energy: -63.775 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -997.944628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.944628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.944628 (E_RNA) where: Base-Base interactions energy: -567.180 where: short stacking energy: -237.155 Base-Backbone interact. energy: -0.182 local terms energy: -259.582056 where: bonds (distance) C4'-P energy: -46.192 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -59.940 flat angles P-C4'-P energy: -43.400 tors. eta vs tors. theta energy: -64.962 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -912.585583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.585583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.585583 (E_RNA) where: Base-Base interactions energy: -505.095 where: short stacking energy: -203.421 Base-Backbone interact. energy: 0.652 local terms energy: -246.142994 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -56.699 flat angles P-C4'-P energy: -39.329 tors. eta vs tors. theta energy: -56.525 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -908.570281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.570281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.370281 (E_RNA) where: Base-Base interactions energy: -512.854 where: short stacking energy: -193.681 Base-Backbone interact. energy: -1.276 local terms energy: -216.239472 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -52.682 flat angles C4'-P-C4' energy: -46.531 flat angles P-C4'-P energy: -36.885 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -896.334193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.334193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.934193 (E_RNA) where: Base-Base interactions energy: -506.452 where: short stacking energy: -192.637 Base-Backbone interact. energy: -0.488 local terms energy: -212.994484 where: bonds (distance) C4'-P energy: -46.573 bonds (distance) P-C4' energy: -52.424 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -41.311 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1111.700197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.700197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.500197 (E_RNA) where: Base-Base interactions energy: -658.989 where: short stacking energy: -266.018 Base-Backbone interact. energy: -1.084 local terms energy: -273.426867 where: bonds (distance) C4'-P energy: -58.139 bonds (distance) P-C4' energy: -55.392 flat angles C4'-P-C4' energy: -54.232 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -72.374 Dist. restrs. and SS energy: -178.200 (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: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1131.344322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.344322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.344322 (E_RNA) where: Base-Base interactions energy: -665.170 where: short stacking energy: -271.412 Base-Backbone interact. energy: -0.037 local terms energy: -286.137510 where: bonds (distance) C4'-P energy: -53.369 bonds (distance) P-C4' energy: -48.570 flat angles C4'-P-C4' energy: -62.565 flat angles P-C4'-P energy: -39.600 tors. eta vs tors. theta energy: -82.033 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1087.023283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.023283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.223283 (E_RNA) where: Base-Base interactions energy: -638.224 where: short stacking energy: -262.215 Base-Backbone interact. energy: 0.070 local terms energy: -276.069927 where: bonds (distance) C4'-P energy: -52.028 bonds (distance) P-C4' energy: -57.495 flat angles C4'-P-C4' energy: -57.742 flat angles P-C4'-P energy: -37.213 tors. eta vs tors. theta energy: -71.592 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1062.187659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.187659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.987659 (E_RNA) where: Base-Base interactions energy: -614.329 where: short stacking energy: -249.632 Base-Backbone interact. energy: -2.860 local terms energy: -266.798344 where: bonds (distance) C4'-P energy: -53.045 bonds (distance) P-C4' energy: -48.272 flat angles C4'-P-C4' energy: -57.042 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -73.209 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1020.270622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.270622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.270622 (E_RNA) where: Base-Base interactions energy: -597.527 where: short stacking energy: -219.404 Base-Backbone interact. energy: -1.278 local terms energy: -241.465656 where: bonds (distance) C4'-P energy: -34.367 bonds (distance) P-C4' energy: -53.268 flat angles C4'-P-C4' energy: -57.057 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -62.362 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -985.474421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.474421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.274421 (E_RNA) where: Base-Base interactions energy: -561.331 where: short stacking energy: -224.197 Base-Backbone interact. energy: 0.556 local terms energy: -246.499610 where: bonds (distance) C4'-P energy: -52.156 bonds (distance) P-C4' energy: -45.683 flat angles C4'-P-C4' energy: -55.251 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -64.139 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -974.061342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.061342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.661342 (E_RNA) where: Base-Base interactions energy: -548.852 where: short stacking energy: -222.074 Base-Backbone interact. energy: 2.867 local terms energy: -251.676516 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -44.319 flat angles C4'-P-C4' energy: -58.147 flat angles P-C4'-P energy: -37.131 tors. eta vs tors. theta energy: -66.842 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -942.233596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.233596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.033596 (E_RNA) where: Base-Base interactions energy: -539.431 where: short stacking energy: -227.665 Base-Backbone interact. energy: 2.054 local terms energy: -226.656652 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -50.188 flat angles C4'-P-C4' energy: -44.216 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -914.358255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.358255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.158255 (E_RNA) where: Base-Base interactions energy: -497.952 where: short stacking energy: -201.502 Base-Backbone interact. energy: 0.408 local terms energy: -238.614202 where: bonds (distance) C4'-P energy: -44.584 bonds (distance) P-C4' energy: -55.272 flat angles C4'-P-C4' energy: -56.012 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -52.157 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -931.589916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.589916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.989916 (E_RNA) where: Base-Base interactions energy: -539.386 where: short stacking energy: -194.264 Base-Backbone interact. energy: 0.012 local terms energy: -217.616427 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -49.128 flat angles C4'-P-C4' energy: -45.904 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -58.469 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1140.967525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.967525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.567525 (E_RNA) where: Base-Base interactions energy: -668.361 where: short stacking energy: -267.559 Base-Backbone interact. energy: 0.616 local terms energy: -296.822660 where: bonds (distance) C4'-P energy: -55.817 bonds (distance) P-C4' energy: -55.920 flat angles C4'-P-C4' energy: -60.510 flat angles P-C4'-P energy: -44.534 tors. eta vs tors. theta energy: -80.042 Dist. restrs. and SS energy: -176.400 (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: 468 Temperature: 0.950000 Total energy: -1096.126149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.126149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.126149 (E_RNA) where: Base-Base interactions energy: -629.145 where: short stacking energy: -262.204 Base-Backbone interact. energy: -0.154 local terms energy: -286.827151 where: bonds (distance) C4'-P energy: -51.368 bonds (distance) P-C4' energy: -58.036 flat angles C4'-P-C4' energy: -67.717 flat angles P-C4'-P energy: -41.339 tors. eta vs tors. theta energy: -68.367 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1090.991735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.991735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.191735 (E_RNA) where: Base-Base interactions energy: -646.197 where: short stacking energy: -266.321 Base-Backbone interact. energy: -0.350 local terms energy: -271.644359 where: bonds (distance) C4'-P energy: -53.757 bonds (distance) P-C4' energy: -53.863 flat angles C4'-P-C4' energy: -52.839 flat angles P-C4'-P energy: -34.606 tors. eta vs tors. theta energy: -76.579 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1072.098388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.098388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.698388 (E_RNA) where: Base-Base interactions energy: -624.765 where: short stacking energy: -262.897 Base-Backbone interact. energy: -0.312 local terms energy: -270.621585 where: bonds (distance) C4'-P energy: -48.176 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -56.062 flat angles P-C4'-P energy: -38.915 tors. eta vs tors. theta energy: -79.009 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1040.196034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.196034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.996034 (E_RNA) where: Base-Base interactions energy: -599.033 where: short stacking energy: -237.343 Base-Backbone interact. energy: -1.945 local terms energy: -261.017312 where: bonds (distance) C4'-P energy: -48.701 bonds (distance) P-C4' energy: -55.855 flat angles C4'-P-C4' energy: -55.160 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -70.722 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -992.526500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.526500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.326500 (E_RNA) where: Base-Base interactions energy: -568.939 where: short stacking energy: -221.121 Base-Backbone interact. energy: -0.637 local terms energy: -244.750794 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -58.389 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -63.762 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -980.734740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.734740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.134740 (E_RNA) where: Base-Base interactions energy: -567.735 where: short stacking energy: -225.277 Base-Backbone interact. energy: -0.408 local terms energy: -237.991957 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -54.108 flat angles C4'-P-C4' energy: -44.820 flat angles P-C4'-P energy: -38.304 tors. eta vs tors. theta energy: -57.599 Dist. restrs. and SS energy: -174.600 (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: 468 Temperature: 1.250000 Total energy: -949.127258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.127258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.527258 (E_RNA) where: Base-Base interactions energy: -557.106 where: short stacking energy: -209.624 Base-Backbone interact. energy: -0.224 local terms energy: -217.197302 where: bonds (distance) C4'-P energy: -41.105 bonds (distance) P-C4' energy: -51.013 flat angles C4'-P-C4' energy: -48.636 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -941.697787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.697787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.097787 (E_RNA) where: Base-Base interactions energy: -542.718 where: short stacking energy: -203.297 Base-Backbone interact. energy: -0.046 local terms energy: -224.333864 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -52.833 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -63.619 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -889.060703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.060703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.860703 (E_RNA) where: Base-Base interactions energy: -506.898 where: short stacking energy: -202.531 Base-Backbone interact. energy: 6.041 local terms energy: -210.003921 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -47.202 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -57.545 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1141.980290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.980290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.980290 (E_RNA) where: Base-Base interactions energy: -676.849 where: short stacking energy: -272.852 Base-Backbone interact. energy: -0.931 local terms energy: -284.200348 where: bonds (distance) C4'-P energy: -56.180 bonds (distance) P-C4' energy: -48.273 flat angles C4'-P-C4' energy: -62.414 flat angles P-C4'-P energy: -41.412 tors. eta vs tors. theta energy: -75.921 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1122.118649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.118649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.718649 (E_RNA) where: Base-Base interactions energy: -664.754 where: short stacking energy: -258.140 Base-Backbone interact. energy: -1.201 local terms energy: -279.763409 where: bonds (distance) C4'-P energy: -62.611 bonds (distance) P-C4' energy: -52.266 flat angles C4'-P-C4' energy: -56.351 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -70.708 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1087.539591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.539591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.539591 (E_RNA) where: Base-Base interactions energy: -632.250 where: short stacking energy: -266.730 Base-Backbone interact. energy: -1.475 local terms energy: -273.814568 where: bonds (distance) C4'-P energy: -54.079 bonds (distance) P-C4' energy: -52.839 flat angles C4'-P-C4' energy: -57.595 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -76.052 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1043.923016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.923016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.923016 (E_RNA) where: Base-Base interactions energy: -609.173 where: short stacking energy: -234.429 Base-Backbone interact. energy: 1.530 local terms energy: -256.280599 where: bonds (distance) C4'-P energy: -49.075 bonds (distance) P-C4' energy: -52.250 flat angles C4'-P-C4' energy: -49.040 flat angles P-C4'-P energy: -36.198 tors. eta vs tors. theta energy: -69.717 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1062.684554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.684554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.684554 (E_RNA) where: Base-Base interactions energy: -610.801 where: short stacking energy: -238.553 Base-Backbone interact. energy: -2.225 local terms energy: -269.657668 where: bonds (distance) C4'-P energy: -52.210 bonds (distance) P-C4' energy: -55.080 flat angles C4'-P-C4' energy: -60.361 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -72.136 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -984.751313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.751313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.551313 (E_RNA) where: Base-Base interactions energy: -580.644 where: short stacking energy: -231.915 Base-Backbone interact. energy: -0.796 local terms energy: -234.111857 where: bonds (distance) C4'-P energy: -47.120 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -47.306 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -65.894 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -978.756609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.756609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.356609 (E_RNA) where: Base-Base interactions energy: -547.999 where: short stacking energy: -213.530 Base-Backbone interact. energy: -0.708 local terms energy: -253.649872 where: bonds (distance) C4'-P energy: -49.349 bonds (distance) P-C4' energy: -57.658 flat angles C4'-P-C4' energy: -52.403 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -63.893 Dist. restrs. and SS energy: -176.400 (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: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -968.588816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.588816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.788816 (E_RNA) where: Base-Base interactions energy: -552.326 where: short stacking energy: -196.172 Base-Backbone interact. energy: 0.694 local terms energy: -244.157126 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -45.317 flat angles C4'-P-C4' energy: -54.347 flat angles P-C4'-P energy: -36.344 tors. eta vs tors. theta energy: -61.918 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -955.335396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.335396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.135396 (E_RNA) where: Base-Base interactions energy: -549.103 where: short stacking energy: -208.906 Base-Backbone interact. energy: -1.012 local terms energy: -227.020271 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -48.991 flat angles C4'-P-C4' energy: -53.870 flat angles P-C4'-P energy: -36.696 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -825.216950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.216950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.216950 (E_RNA) where: Base-Base interactions energy: -482.792 where: short stacking energy: -201.784 Base-Backbone interact. energy: -0.503 local terms energy: -188.921578 where: bonds (distance) C4'-P energy: -39.276 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1138.967604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.967604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.767604 (E_RNA) where: Base-Base interactions energy: -673.784 where: short stacking energy: -277.496 Base-Backbone interact. energy: -0.325 local terms energy: -286.658810 where: bonds (distance) C4'-P energy: -56.981 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -62.909 flat angles P-C4'-P energy: -44.426 tors. eta vs tors. theta energy: -73.767 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1108.978806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.978806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.978806 (E_RNA) where: Base-Base interactions energy: -655.051 where: short stacking energy: -259.800 Base-Backbone interact. energy: 0.431 local terms energy: -274.358819 where: bonds (distance) C4'-P energy: -57.656 bonds (distance) P-C4' energy: -47.279 flat angles C4'-P-C4' energy: -58.192 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -75.468 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1073.678015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.678015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.478015 (E_RNA) where: Base-Base interactions energy: -617.406 where: short stacking energy: -245.277 Base-Backbone interact. energy: -2.135 local terms energy: -275.937019 where: bonds (distance) C4'-P energy: -54.496 bonds (distance) P-C4' energy: -52.122 flat angles C4'-P-C4' energy: -61.100 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -72.636 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1073.239391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.239391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.239391 (E_RNA) where: Base-Base interactions energy: -637.962 where: short stacking energy: -245.964 Base-Backbone interact. energy: 0.090 local terms energy: -255.366555 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -59.377 flat angles C4'-P-C4' energy: -50.996 flat angles P-C4'-P energy: -43.576 tors. eta vs tors. theta energy: -67.454 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -995.216492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.216492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.216492 (E_RNA) where: Base-Base interactions energy: -587.492 where: short stacking energy: -215.366 Base-Backbone interact. energy: -0.553 local terms energy: -227.171721 where: bonds (distance) C4'-P energy: -42.864 bonds (distance) P-C4' energy: -48.307 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -34.762 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1018.955614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.955614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.355614 (E_RNA) where: Base-Base interactions energy: -602.242 where: short stacking energy: -230.923 Base-Backbone interact. energy: 1.558 local terms energy: -243.671673 where: bonds (distance) C4'-P energy: -54.318 bonds (distance) P-C4' energy: -42.884 flat angles C4'-P-C4' energy: -55.553 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -61.904 Dist. restrs. and SS energy: -174.600 (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: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -969.703923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.703923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.503923 (E_RNA) where: Base-Base interactions energy: -543.006 where: short stacking energy: -216.047 Base-Backbone interact. energy: -0.869 local terms energy: -256.628727 where: bonds (distance) C4'-P energy: -50.887 bonds (distance) P-C4' energy: -56.231 flat angles C4'-P-C4' energy: -51.339 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -63.360 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -958.393000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.393000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.793000 (E_RNA) where: Base-Base interactions energy: -542.672 where: short stacking energy: -225.035 Base-Backbone interact. energy: 1.232 local terms energy: -242.352788 where: bonds (distance) C4'-P energy: -50.221 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -58.363 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -60.303 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -934.491944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.491944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.491944 (E_RNA) where: Base-Base interactions energy: -540.548 where: short stacking energy: -206.633 Base-Backbone interact. energy: -1.517 local terms energy: -221.426687 where: bonds (distance) C4'-P energy: -50.176 bonds (distance) P-C4' energy: -48.119 flat angles C4'-P-C4' energy: -49.540 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -53.325 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -884.821847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.821847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.021847 (E_RNA) where: Base-Base interactions energy: -510.189 where: short stacking energy: -193.230 Base-Backbone interact. energy: -0.549 local terms energy: -201.283631 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -49.528 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -44.364 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1126.065154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.065154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.865154 (E_RNA) where: Base-Base interactions energy: -644.130 where: short stacking energy: -265.884 Base-Backbone interact. energy: -0.312 local terms energy: -303.422887 where: bonds (distance) C4'-P energy: -55.902 bonds (distance) P-C4' energy: -53.968 flat angles C4'-P-C4' energy: -67.440 flat angles P-C4'-P energy: -44.750 tors. eta vs tors. theta energy: -81.364 Dist. restrs. and SS energy: -178.200 (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: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1098.018700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.018700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.818700 (E_RNA) where: Base-Base interactions energy: -645.492 where: short stacking energy: -252.225 Base-Backbone interact. energy: -0.751 local terms energy: -273.575610 where: bonds (distance) C4'-P energy: -53.654 bonds (distance) P-C4' energy: -54.303 flat angles C4'-P-C4' energy: -56.262 flat angles P-C4'-P energy: -38.098 tors. eta vs tors. theta energy: -71.260 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1124.398263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.398263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.398263 (E_RNA) where: Base-Base interactions energy: -652.073 where: short stacking energy: -256.008 Base-Backbone interact. energy: 1.120 local terms energy: -293.445209 where: bonds (distance) C4'-P energy: -61.093 bonds (distance) P-C4' energy: -56.440 flat angles C4'-P-C4' energy: -61.985 flat angles P-C4'-P energy: -36.164 tors. eta vs tors. theta energy: -77.764 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1010.919928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.919928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.719928 (E_RNA) where: Base-Base interactions energy: -574.983 where: short stacking energy: -224.027 Base-Backbone interact. energy: -0.329 local terms energy: -257.408753 where: bonds (distance) C4'-P energy: -47.218 bonds (distance) P-C4' energy: -59.335 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -42.608 tors. eta vs tors. theta energy: -62.909 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1028.047217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.047217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.647217 (E_RNA) where: Base-Base interactions energy: -610.992 where: short stacking energy: -217.841 Base-Backbone interact. energy: -2.580 local terms energy: -238.075636 where: bonds (distance) C4'-P energy: -44.366 bonds (distance) P-C4' energy: -55.523 flat angles C4'-P-C4' energy: -47.488 flat angles P-C4'-P energy: -37.930 tors. eta vs tors. theta energy: -52.768 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -982.941640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.941640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.741640 (E_RNA) where: Base-Base interactions energy: -559.830 where: short stacking energy: -208.900 Base-Backbone interact. energy: 1.109 local terms energy: -246.020177 where: bonds (distance) C4'-P energy: -50.154 bonds (distance) P-C4' energy: -55.410 flat angles C4'-P-C4' energy: -51.791 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -58.180 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1013.532993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.532993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.732993 (E_RNA) where: Base-Base interactions energy: -592.128 where: short stacking energy: -237.320 Base-Backbone interact. energy: -0.286 local terms energy: -248.318982 where: bonds (distance) C4'-P energy: -44.034 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -52.367 flat angles P-C4'-P energy: -37.184 tors. eta vs tors. theta energy: -72.320 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -931.372364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.372364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.972364 (E_RNA) where: Base-Base interactions energy: -531.812 where: short stacking energy: -212.571 Base-Backbone interact. energy: 0.584 local terms energy: -223.744363 where: bonds (distance) C4'-P energy: -51.469 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -56.442 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -64.129 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -951.625873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.625873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.025873 (E_RNA) where: Base-Base interactions energy: -540.501 where: short stacking energy: -201.735 Base-Backbone interact. energy: -0.748 local terms energy: -235.776179 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -49.408 flat angles C4'-P-C4' energy: -57.711 flat angles P-C4'-P energy: -34.559 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -893.662509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.662509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.062509 (E_RNA) where: Base-Base interactions energy: -491.167 where: short stacking energy: -196.114 Base-Backbone interact. energy: -1.183 local terms energy: -226.713426 where: bonds (distance) C4'-P energy: -50.482 bonds (distance) P-C4' energy: -50.540 flat angles C4'-P-C4' energy: -54.302 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1109.527547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.527547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.527547 (E_RNA) where: Base-Base interactions energy: -657.282 where: short stacking energy: -251.676 Base-Backbone interact. energy: -0.895 local terms energy: -271.350695 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -56.286 flat angles C4'-P-C4' energy: -58.758 flat angles P-C4'-P energy: -40.429 tors. eta vs tors. theta energy: -71.037 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1092.187454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.187454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.787454 (E_RNA) where: Base-Base interactions energy: -626.008 where: short stacking energy: -257.720 Base-Backbone interact. energy: -0.508 local terms energy: -289.272167 where: bonds (distance) C4'-P energy: -57.806 bonds (distance) P-C4' energy: -54.610 flat angles C4'-P-C4' energy: -57.640 flat angles P-C4'-P energy: -41.908 tors. eta vs tors. theta energy: -77.308 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1102.346845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.346845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.346845 (E_RNA) where: Base-Base interactions energy: -638.644 where: short stacking energy: -264.170 Base-Backbone interact. energy: -0.954 local terms energy: -282.749044 where: bonds (distance) C4'-P energy: -52.943 bonds (distance) P-C4' energy: -49.476 flat angles C4'-P-C4' energy: -60.932 flat angles P-C4'-P energy: -48.158 tors. eta vs tors. theta energy: -71.239 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1031.813932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.813932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.413932 (E_RNA) where: Base-Base interactions energy: -595.896 where: short stacking energy: -243.205 Base-Backbone interact. energy: -1.985 local terms energy: -257.532500 where: bonds (distance) C4'-P energy: -45.163 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -58.006 flat angles P-C4'-P energy: -46.500 tors. eta vs tors. theta energy: -64.989 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1003.575314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.575314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.575314 (E_RNA) where: Base-Base interactions energy: -580.559 where: short stacking energy: -218.744 Base-Backbone interact. energy: -0.954 local terms energy: -242.062099 where: bonds (distance) C4'-P energy: -48.393 bonds (distance) P-C4' energy: -51.816 flat angles C4'-P-C4' energy: -52.137 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -59.063 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -982.674720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.674720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.474720 (E_RNA) where: Base-Base interactions energy: -559.963 where: short stacking energy: -220.098 Base-Backbone interact. energy: 0.749 local terms energy: -245.260890 where: bonds (distance) C4'-P energy: -48.061 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -57.224 flat angles P-C4'-P energy: -35.864 tors. eta vs tors. theta energy: -63.694 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -978.056734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.056734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.456734 (E_RNA) where: Base-Base interactions energy: -548.890 where: short stacking energy: -217.468 Base-Backbone interact. energy: -0.435 local terms energy: -254.132240 where: bonds (distance) C4'-P energy: -49.937 bonds (distance) P-C4' energy: -54.880 flat angles C4'-P-C4' energy: -60.327 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -62.063 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -994.495818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.495818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.095818 (E_RNA) where: Base-Base interactions energy: -570.742 where: short stacking energy: -222.364 Base-Backbone interact. energy: 2.247 local terms energy: -249.600824 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -51.353 flat angles C4'-P-C4' energy: -47.147 flat angles P-C4'-P energy: -41.861 tors. eta vs tors. theta energy: -67.080 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -906.980503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.980503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.380503 (E_RNA) where: Base-Base interactions energy: -511.727 where: short stacking energy: -198.456 Base-Backbone interact. energy: 3.983 local terms energy: -224.636475 where: bonds (distance) C4'-P energy: -48.701 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -33.544 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -881.558282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.558282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.558282 (E_RNA) where: Base-Base interactions energy: -506.225 where: short stacking energy: -185.763 Base-Backbone interact. energy: -2.138 local terms energy: -202.195110 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -44.347 flat angles C4'-P-C4' energy: -42.161 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1117.737346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.737346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.537346 (E_RNA) where: Base-Base interactions energy: -654.455 where: short stacking energy: -275.102 Base-Backbone interact. energy: -2.187 local terms energy: -282.894981 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -59.238 flat angles C4'-P-C4' energy: -59.275 flat angles P-C4'-P energy: -42.139 tors. eta vs tors. theta energy: -79.853 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1110.289458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.289458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.889458 (E_RNA) where: Base-Base interactions energy: -645.922 where: short stacking energy: -265.696 Base-Backbone interact. energy: -1.048 local terms energy: -286.919743 where: bonds (distance) C4'-P energy: -57.801 bonds (distance) P-C4' energy: -55.439 flat angles C4'-P-C4' energy: -58.430 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -78.941 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1080.895556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.895556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.495556 (E_RNA) where: Base-Base interactions energy: -631.895 where: short stacking energy: -252.545 Base-Backbone interact. energy: -0.308 local terms energy: -272.292494 where: bonds (distance) C4'-P energy: -53.851 bonds (distance) P-C4' energy: -50.082 flat angles C4'-P-C4' energy: -59.665 flat angles P-C4'-P energy: -40.071 tors. eta vs tors. theta energy: -68.623 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1017.172672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.172672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.972672 (E_RNA) where: Base-Base interactions energy: -594.064 where: short stacking energy: -238.307 Base-Backbone interact. energy: -1.088 local terms energy: -243.821172 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -50.173 flat angles C4'-P-C4' energy: -56.042 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -64.070 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1000.474696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.474696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.274696 (E_RNA) where: Base-Base interactions energy: -578.002 where: short stacking energy: -217.362 Base-Backbone interact. energy: -0.643 local terms energy: -243.629718 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -59.817 flat angles C4'-P-C4' energy: -52.398 flat angles P-C4'-P energy: -34.892 tors. eta vs tors. theta energy: -58.699 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1020.836659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.836659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.636659 (E_RNA) where: Base-Base interactions energy: -622.368 where: short stacking energy: -247.260 Base-Backbone interact. energy: 2.734 local terms energy: -232.002687 where: bonds (distance) C4'-P energy: -46.756 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -56.758 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -61.917 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -960.938639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.938639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.938639 (E_RNA) where: Base-Base interactions energy: -535.791 where: short stacking energy: -203.208 Base-Backbone interact. energy: -1.561 local terms energy: -243.587235 where: bonds (distance) C4'-P energy: -51.084 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -52.062 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -56.760 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -993.068553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.068553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.468553 (E_RNA) where: Base-Base interactions energy: -547.093 where: short stacking energy: -217.376 Base-Backbone interact. energy: -0.996 local terms energy: -270.378759 where: bonds (distance) C4'-P energy: -49.997 bonds (distance) P-C4' energy: -52.255 flat angles C4'-P-C4' energy: -56.661 flat angles P-C4'-P energy: -44.837 tors. eta vs tors. theta energy: -66.629 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -917.266389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.266389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.666389 (E_RNA) where: Base-Base interactions energy: -505.533 where: short stacking energy: -188.843 Base-Backbone interact. energy: 0.705 local terms energy: -237.837556 where: bonds (distance) C4'-P energy: -46.656 bonds (distance) P-C4' energy: -53.204 flat angles C4'-P-C4' energy: -43.239 flat angles P-C4'-P energy: -48.543 tors. eta vs tors. theta energy: -46.196 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -871.430290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.430290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.030290 (E_RNA) where: Base-Base interactions energy: -501.868 where: short stacking energy: -188.519 Base-Backbone interact. energy: -0.439 local terms energy: -192.723205 where: bonds (distance) C4'-P energy: -40.111 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -48.415 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1128.020785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.020785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.820785 (E_RNA) where: Base-Base interactions energy: -653.410 where: short stacking energy: -260.917 Base-Backbone interact. energy: -0.563 local terms energy: -295.847520 where: bonds (distance) C4'-P energy: -51.948 bonds (distance) P-C4' energy: -57.610 flat angles C4'-P-C4' energy: -64.506 flat angles P-C4'-P energy: -45.101 tors. eta vs tors. theta energy: -76.682 Dist. restrs. and SS energy: -178.200 (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: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1114.827712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.827712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.627712 (E_RNA) where: Base-Base interactions energy: -658.905 where: short stacking energy: -268.172 Base-Backbone interact. energy: -0.926 local terms energy: -276.796336 where: bonds (distance) C4'-P energy: -51.996 bonds (distance) P-C4' energy: -59.662 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -37.307 tors. eta vs tors. theta energy: -76.517 Dist. restrs. and SS energy: -178.200 (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: 474 Temperature: 1.000000 Total energy: -1061.493439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.493439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.293439 (E_RNA) where: Base-Base interactions energy: -614.481 where: short stacking energy: -247.272 Base-Backbone interact. energy: -2.703 local terms energy: -266.109867 where: bonds (distance) C4'-P energy: -57.308 bonds (distance) P-C4' energy: -54.088 flat angles C4'-P-C4' energy: -51.940 flat angles P-C4'-P energy: -38.184 tors. eta vs tors. theta energy: -64.590 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1066.839591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.839591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.439591 (E_RNA) where: Base-Base interactions energy: -616.099 where: short stacking energy: -233.713 Base-Backbone interact. energy: -1.058 local terms energy: -273.282935 where: bonds (distance) C4'-P energy: -49.592 bonds (distance) P-C4' energy: -53.163 flat angles C4'-P-C4' energy: -56.570 flat angles P-C4'-P energy: -40.933 tors. eta vs tors. theta energy: -73.025 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1015.509006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.509006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.109006 (E_RNA) where: Base-Base interactions energy: -588.523 where: short stacking energy: -226.390 Base-Backbone interact. energy: 1.797 local terms energy: -252.383215 where: bonds (distance) C4'-P energy: -54.836 bonds (distance) P-C4' energy: -54.681 flat angles C4'-P-C4' energy: -47.554 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -63.964 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1001.279536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.279536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.279536 (E_RNA) where: Base-Base interactions energy: -565.688 where: short stacking energy: -223.898 Base-Backbone interact. energy: -1.207 local terms energy: -263.384023 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -47.935 flat angles C4'-P-C4' energy: -61.404 flat angles P-C4'-P energy: -38.438 tors. eta vs tors. theta energy: -67.237 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1017.640449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.640449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.040449 (E_RNA) where: Base-Base interactions energy: -584.087 where: short stacking energy: -241.039 Base-Backbone interact. energy: -0.613 local terms energy: -258.340400 where: bonds (distance) C4'-P energy: -41.664 bonds (distance) P-C4' energy: -52.861 flat angles C4'-P-C4' energy: -52.312 flat angles P-C4'-P energy: -40.912 tors. eta vs tors. theta energy: -70.591 Dist. restrs. and SS energy: -174.600 (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: 474 Temperature: 1.250000 Total energy: -956.424460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.424460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.624460 (E_RNA) where: Base-Base interactions energy: -541.306 where: short stacking energy: -214.004 Base-Backbone interact. energy: 2.009 local terms energy: -244.326695 where: bonds (distance) C4'-P energy: -48.588 bonds (distance) P-C4' energy: -47.471 flat angles C4'-P-C4' energy: -56.475 flat angles P-C4'-P energy: -32.798 tors. eta vs tors. theta energy: -58.994 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -932.950076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.950076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.950076 (E_RNA) where: Base-Base interactions energy: -522.156 where: short stacking energy: -210.540 Base-Backbone interact. energy: -0.174 local terms energy: -230.619297 where: bonds (distance) C4'-P energy: -47.676 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -58.661 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -912.137540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.137540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.737540 (E_RNA) where: Base-Base interactions energy: -522.261 where: short stacking energy: -199.369 Base-Backbone interact. energy: -0.574 local terms energy: -212.903242 where: bonds (distance) C4'-P energy: -48.860 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -45.705 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -43.082 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1140.179434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.179434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.179434 (E_RNA) where: Base-Base interactions energy: -659.360 where: short stacking energy: -265.286 Base-Backbone interact. energy: -1.564 local terms energy: -299.255935 where: bonds (distance) C4'-P energy: -54.255 bonds (distance) P-C4' energy: -59.697 flat angles C4'-P-C4' energy: -57.622 flat angles P-C4'-P energy: -51.763 tors. eta vs tors. theta energy: -75.919 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1118.251412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.251412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.051412 (E_RNA) where: Base-Base interactions energy: -654.616 where: short stacking energy: -249.076 Base-Backbone interact. energy: -1.205 local terms energy: -284.230112 where: bonds (distance) C4'-P energy: -57.525 bonds (distance) P-C4' energy: -59.026 flat angles C4'-P-C4' energy: -49.285 flat angles P-C4'-P energy: -38.305 tors. eta vs tors. theta energy: -80.089 Dist. restrs. and SS energy: -178.200 (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: 475 Temperature: 1.000000 Total energy: -1048.225017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.225017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.625017 (E_RNA) where: Base-Base interactions energy: -608.372 where: short stacking energy: -247.979 Base-Backbone interact. energy: 0.741 local terms energy: -265.995009 where: bonds (distance) C4'-P energy: -54.013 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -59.185 flat angles P-C4'-P energy: -39.871 tors. eta vs tors. theta energy: -64.460 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1059.007350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.007350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.607350 (E_RNA) where: Base-Base interactions energy: -629.875 where: short stacking energy: -266.238 Base-Backbone interact. energy: 1.500 local terms energy: -254.232359 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -53.224 flat angles C4'-P-C4' energy: -48.755 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -73.418 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1046.884103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.884103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.884103 (E_RNA) where: Base-Base interactions energy: -615.542 where: short stacking energy: -249.398 Base-Backbone interact. energy: -0.959 local terms energy: -250.382764 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -58.062 flat angles P-C4'-P energy: -39.228 tors. eta vs tors. theta energy: -61.864 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1040.116665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.116665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.916665 (E_RNA) where: Base-Base interactions energy: -602.893 where: short stacking energy: -233.003 Base-Backbone interact. energy: -1.438 local terms energy: -257.585702 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -57.697 flat angles C4'-P-C4' energy: -59.902 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -59.240 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -993.317849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.317849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.117849 (E_RNA) where: Base-Base interactions energy: -575.529 where: short stacking energy: -227.774 Base-Backbone interact. energy: -1.315 local terms energy: -238.274704 where: bonds (distance) C4'-P energy: -43.111 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -55.025 flat angles P-C4'-P energy: -44.425 tors. eta vs tors. theta energy: -62.273 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -953.669092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.669092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.269092 (E_RNA) where: Base-Base interactions energy: -538.559 where: short stacking energy: -207.445 Base-Backbone interact. energy: -0.363 local terms energy: -238.347295 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -50.890 flat angles C4'-P-C4' energy: -46.009 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -62.914 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -930.282051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.282051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.282051 (E_RNA) where: Base-Base interactions energy: -528.435 where: short stacking energy: -209.020 Base-Backbone interact. energy: 1.090 local terms energy: -240.937143 where: bonds (distance) C4'-P energy: -46.553 bonds (distance) P-C4' energy: -60.488 flat angles C4'-P-C4' energy: -52.938 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -51.547 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -873.543137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.543137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.143137 (E_RNA) where: Base-Base interactions energy: -502.322 where: short stacking energy: -193.754 Base-Backbone interact. energy: 3.763 local terms energy: -207.583908 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -46.583 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -52.443 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1140.507882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.507882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.507882 (E_RNA) where: Base-Base interactions energy: -663.733 where: short stacking energy: -264.052 Base-Backbone interact. energy: -1.036 local terms energy: -295.739199 where: bonds (distance) C4'-P energy: -55.212 bonds (distance) P-C4' energy: -57.252 flat angles C4'-P-C4' energy: -62.363 flat angles P-C4'-P energy: -40.766 tors. eta vs tors. theta energy: -80.147 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1105.410224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.410224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.210224 (E_RNA) where: Base-Base interactions energy: -646.083 where: short stacking energy: -257.983 Base-Backbone interact. energy: 1.097 local terms energy: -282.224014 where: bonds (distance) C4'-P energy: -46.354 bonds (distance) P-C4' energy: -67.403 flat angles C4'-P-C4' energy: -53.486 flat angles P-C4'-P energy: -37.417 tors. eta vs tors. theta energy: -77.565 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1069.113813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.113813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.713813 (E_RNA) where: Base-Base interactions energy: -636.284 where: short stacking energy: -262.812 Base-Backbone interact. energy: 0.968 local terms energy: -257.397472 where: bonds (distance) C4'-P energy: -43.885 bonds (distance) P-C4' energy: -51.425 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -41.118 tors. eta vs tors. theta energy: -72.793 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1025.348268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.348268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.748268 (E_RNA) where: Base-Base interactions energy: -592.431 where: short stacking energy: -234.834 Base-Backbone interact. energy: 1.877 local terms energy: -260.193521 where: bonds (distance) C4'-P energy: -43.606 bonds (distance) P-C4' energy: -57.465 flat angles C4'-P-C4' energy: -60.969 flat angles P-C4'-P energy: -30.818 tors. eta vs tors. theta energy: -67.336 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1044.611960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.611960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.011960 (E_RNA) where: Base-Base interactions energy: -608.311 where: short stacking energy: -265.118 Base-Backbone interact. energy: -1.151 local terms energy: -260.549691 where: bonds (distance) C4'-P energy: -44.495 bonds (distance) P-C4' energy: -55.827 flat angles C4'-P-C4' energy: -49.479 flat angles P-C4'-P energy: -36.925 tors. eta vs tors. theta energy: -73.824 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1032.451097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.451097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.651097 (E_RNA) where: Base-Base interactions energy: -618.982 where: short stacking energy: -241.556 Base-Backbone interact. energy: -1.004 local terms energy: -239.665912 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -39.723 flat angles C4'-P-C4' energy: -59.367 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -69.522 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -979.953296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.953296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.153296 (E_RNA) where: Base-Base interactions energy: -564.359 where: short stacking energy: -231.179 Base-Backbone interact. energy: -0.269 local terms energy: -242.525670 where: bonds (distance) C4'-P energy: -47.775 bonds (distance) P-C4' energy: -49.067 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -64.939 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -974.444213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.444213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.244213 (E_RNA) where: Base-Base interactions energy: -559.443 where: short stacking energy: -210.328 Base-Backbone interact. energy: -3.435 local terms energy: -233.366441 where: bonds (distance) C4'-P energy: -48.261 bonds (distance) P-C4' energy: -39.505 flat angles C4'-P-C4' energy: -55.830 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -60.772 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -897.702187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.702187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.502187 (E_RNA) where: Base-Base interactions energy: -526.142 where: short stacking energy: -194.319 Base-Backbone interact. energy: -0.470 local terms energy: -192.889706 where: bonds (distance) C4'-P energy: -41.677 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -38.212 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -901.805302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.805302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.605302 (E_RNA) where: Base-Base interactions energy: -508.412 where: short stacking energy: -209.499 Base-Backbone interact. energy: 1.213 local terms energy: -216.406580 where: bonds (distance) C4'-P energy: -50.390 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -47.182 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -56.114 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1128.735125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.735125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.535125 (E_RNA) where: Base-Base interactions energy: -665.412 where: short stacking energy: -268.170 Base-Backbone interact. energy: -2.371 local terms energy: -282.752645 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -63.571 flat angles C4'-P-C4' energy: -60.388 flat angles P-C4'-P energy: -40.518 tors. eta vs tors. theta energy: -72.176 Dist. restrs. and SS energy: -178.200 (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: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1101.508275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.508275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.308275 (E_RNA) where: Base-Base interactions energy: -635.445 where: short stacking energy: -265.796 Base-Backbone interact. energy: -0.628 local terms energy: -287.235750 where: bonds (distance) C4'-P energy: -48.584 bonds (distance) P-C4' energy: -50.124 flat angles C4'-P-C4' energy: -67.415 flat angles P-C4'-P energy: -43.933 tors. eta vs tors. theta energy: -77.179 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1079.127855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.127855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.727855 (E_RNA) where: Base-Base interactions energy: -622.499 where: short stacking energy: -255.874 Base-Backbone interact. energy: -2.530 local terms energy: -277.699340 where: bonds (distance) C4'-P energy: -51.279 bonds (distance) P-C4' energy: -53.932 flat angles C4'-P-C4' energy: -59.330 flat angles P-C4'-P energy: -35.124 tors. eta vs tors. theta energy: -78.034 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1064.281273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.281273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.481273 (E_RNA) where: Base-Base interactions energy: -618.233 where: short stacking energy: -243.515 Base-Backbone interact. energy: -1.752 local terms energy: -271.496957 where: bonds (distance) C4'-P energy: -57.563 bonds (distance) P-C4' energy: -58.857 flat angles C4'-P-C4' energy: -54.661 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -70.683 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1017.663070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.663070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.663070 (E_RNA) where: Base-Base interactions energy: -579.540 where: short stacking energy: -219.559 Base-Backbone interact. energy: 0.323 local terms energy: -258.446827 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -54.091 flat angles C4'-P-C4' energy: -52.698 flat angles P-C4'-P energy: -40.322 tors. eta vs tors. theta energy: -64.278 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -990.755254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.755254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.555254 (E_RNA) where: Base-Base interactions energy: -565.712 where: short stacking energy: -220.455 Base-Backbone interact. energy: -0.824 local terms energy: -246.019109 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -46.310 flat angles P-C4'-P energy: -42.899 tors. eta vs tors. theta energy: -61.801 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1027.063506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.063506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.063506 (E_RNA) where: Base-Base interactions energy: -607.422 where: short stacking energy: -242.072 Base-Backbone interact. energy: -0.371 local terms energy: -248.270874 where: bonds (distance) C4'-P energy: -47.356 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -51.065 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -72.054 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -924.110477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.110477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.510477 (E_RNA) where: Base-Base interactions energy: -522.134 where: short stacking energy: -198.556 Base-Backbone interact. energy: -0.662 local terms energy: -226.714328 where: bonds (distance) C4'-P energy: -36.778 bonds (distance) P-C4' energy: -53.744 flat angles C4'-P-C4' energy: -55.251 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -54.627 Dist. restrs. and SS energy: -174.600 (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: 477 Temperature: 1.300000 Total energy: -970.500395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.500395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.100395 (E_RNA) where: Base-Base interactions energy: -556.422 where: short stacking energy: -214.856 Base-Backbone interact. energy: 2.241 local terms energy: -239.918539 where: bonds (distance) C4'-P energy: -50.843 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -52.476 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -61.271 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -924.739882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.739882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.739882 (E_RNA) where: Base-Base interactions energy: -514.810 where: short stacking energy: -203.220 Base-Backbone interact. energy: -0.277 local terms energy: -238.653762 where: bonds (distance) C4'-P energy: -34.654 bonds (distance) P-C4' energy: -43.634 flat angles C4'-P-C4' energy: -54.641 flat angles P-C4'-P energy: -41.683 tors. eta vs tors. theta energy: -64.041 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1133.981625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.981625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.981625 (E_RNA) where: Base-Base interactions energy: -667.233 where: short stacking energy: -278.497 Base-Backbone interact. energy: -0.623 local terms energy: -286.125554 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -56.301 flat angles C4'-P-C4' energy: -61.955 flat angles P-C4'-P energy: -41.536 tors. eta vs tors. theta energy: -78.562 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1107.093087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.093087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.093087 (E_RNA) where: Base-Base interactions energy: -650.053 where: short stacking energy: -264.418 Base-Backbone interact. energy: 0.351 local terms energy: -277.390852 where: bonds (distance) C4'-P energy: -40.623 bonds (distance) P-C4' energy: -52.009 flat angles C4'-P-C4' energy: -59.753 flat angles P-C4'-P energy: -44.725 tors. eta vs tors. theta energy: -80.281 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1075.785630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.785630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.585630 (E_RNA) where: Base-Base interactions energy: -610.379 where: short stacking energy: -241.135 Base-Backbone interact. energy: -1.358 local terms energy: -285.848863 where: bonds (distance) C4'-P energy: -57.291 bonds (distance) P-C4' energy: -48.829 flat angles C4'-P-C4' energy: -62.477 flat angles P-C4'-P energy: -41.575 tors. eta vs tors. theta energy: -75.678 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1057.969195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.969195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.169195 (E_RNA) where: Base-Base interactions energy: -616.660 where: short stacking energy: -243.823 Base-Backbone interact. energy: 0.016 local terms energy: -268.525534 where: bonds (distance) C4'-P energy: -48.975 bonds (distance) P-C4' energy: -55.617 flat angles C4'-P-C4' energy: -52.543 flat angles P-C4'-P energy: -39.441 tors. eta vs tors. theta energy: -71.950 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1055.399438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.399438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.199438 (E_RNA) where: Base-Base interactions energy: -623.959 where: short stacking energy: -258.795 Base-Backbone interact. energy: -2.650 local terms energy: -250.591097 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -60.592 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -72.564 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1004.711763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.711763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.511763 (E_RNA) where: Base-Base interactions energy: -589.449 where: short stacking energy: -226.824 Base-Backbone interact. energy: 2.185 local terms energy: -239.247643 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -43.171 flat angles C4'-P-C4' energy: -51.305 flat angles P-C4'-P energy: -39.262 tors. eta vs tors. theta energy: -62.758 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -996.132741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.132741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.732741 (E_RNA) where: Base-Base interactions energy: -566.094 where: short stacking energy: -216.920 Base-Backbone interact. energy: -1.500 local terms energy: -252.138461 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -55.580 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -39.466 tors. eta vs tors. theta energy: -64.726 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -929.034026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.034026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.434026 (E_RNA) where: Base-Base interactions energy: -534.946 where: short stacking energy: -190.154 Base-Backbone interact. energy: -0.381 local terms energy: -219.107187 where: bonds (distance) C4'-P energy: -46.743 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -53.542 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: -174.600 (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: 478 Temperature: 1.300000 Total energy: -923.620479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.620479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.420479 (E_RNA) where: Base-Base interactions energy: -532.495 where: short stacking energy: -205.171 Base-Backbone interact. energy: 0.566 local terms energy: -222.491019 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -56.669 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -55.097 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -886.330933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.330933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.930933 (E_RNA) where: Base-Base interactions energy: -508.612 where: short stacking energy: -201.623 Base-Backbone interact. energy: -0.539 local terms energy: -200.779220 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -49.911 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1147.707732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.707732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.707732 (E_RNA) where: Base-Base interactions energy: -688.883 where: short stacking energy: -272.383 Base-Backbone interact. energy: -1.331 local terms energy: -277.493674 where: bonds (distance) C4'-P energy: -52.757 bonds (distance) P-C4' energy: -52.007 flat angles C4'-P-C4' energy: -61.721 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -78.440 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1135.409707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.409707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.409707 (E_RNA) where: Base-Base interactions energy: -665.490 where: short stacking energy: -270.420 Base-Backbone interact. energy: -0.450 local terms energy: -289.469775 where: bonds (distance) C4'-P energy: -55.575 bonds (distance) P-C4' energy: -51.218 flat angles C4'-P-C4' energy: -65.004 flat angles P-C4'-P energy: -39.104 tors. eta vs tors. theta energy: -78.569 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1084.313696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.313696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.913696 (E_RNA) where: Base-Base interactions energy: -628.270 where: short stacking energy: -245.867 Base-Backbone interact. energy: -0.789 local terms energy: -278.854533 where: bonds (distance) C4'-P energy: -51.036 bonds (distance) P-C4' energy: -56.591 flat angles C4'-P-C4' energy: -56.604 flat angles P-C4'-P energy: -39.792 tors. eta vs tors. theta energy: -74.832 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1071.630193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.630193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.230193 (E_RNA) where: Base-Base interactions energy: -611.770 where: short stacking energy: -252.775 Base-Backbone interact. energy: -1.335 local terms energy: -282.124709 where: bonds (distance) C4'-P energy: -58.606 bonds (distance) P-C4' energy: -55.104 flat angles C4'-P-C4' energy: -57.007 flat angles P-C4'-P energy: -39.288 tors. eta vs tors. theta energy: -72.119 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1042.072845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.072845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.672845 (E_RNA) where: Base-Base interactions energy: -606.434 where: short stacking energy: -231.710 Base-Backbone interact. energy: -0.227 local terms energy: -259.012559 where: bonds (distance) C4'-P energy: -51.725 bonds (distance) P-C4' energy: -55.538 flat angles C4'-P-C4' energy: -49.277 flat angles P-C4'-P energy: -35.638 tors. eta vs tors. theta energy: -66.835 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -996.666263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.666263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.266263 (E_RNA) where: Base-Base interactions energy: -569.412 where: short stacking energy: -219.987 Base-Backbone interact. energy: -1.419 local terms energy: -249.435074 where: bonds (distance) C4'-P energy: -50.532 bonds (distance) P-C4' energy: -58.135 flat angles C4'-P-C4' energy: -57.977 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -986.877290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.877290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.477290 (E_RNA) where: Base-Base interactions energy: -569.693 where: short stacking energy: -230.618 Base-Backbone interact. energy: 0.120 local terms energy: -240.904868 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -51.790 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -66.693 Dist. restrs. and SS energy: -176.400 (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: 479 Temperature: 1.250000 Total energy: -978.912301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.912301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.512301 (E_RNA) where: Base-Base interactions energy: -545.594 where: short stacking energy: -222.567 Base-Backbone interact. energy: -0.493 local terms energy: -256.425054 where: bonds (distance) C4'-P energy: -50.242 bonds (distance) P-C4' energy: -47.837 flat angles C4'-P-C4' energy: -56.941 flat angles P-C4'-P energy: -43.088 tors. eta vs tors. theta energy: -58.317 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -903.803944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.803944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.603944 (E_RNA) where: Base-Base interactions energy: -518.177 where: short stacking energy: -195.755 Base-Backbone interact. energy: -1.636 local terms energy: -214.790830 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -53.321 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -53.327 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -885.221489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.221489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.821489 (E_RNA) where: Base-Base interactions energy: -524.436 where: short stacking energy: -202.454 Base-Backbone interact. energy: 3.211 local terms energy: -196.596518 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -44.485 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1133.017193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.017193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.017193 (E_RNA) where: Base-Base interactions energy: -660.720 where: short stacking energy: -269.805 Base-Backbone interact. energy: -1.602 local terms energy: -290.695408 where: bonds (distance) C4'-P energy: -55.501 bonds (distance) P-C4' energy: -54.248 flat angles C4'-P-C4' energy: -63.125 flat angles P-C4'-P energy: -38.483 tors. eta vs tors. theta energy: -79.339 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1133.431040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.431040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.231040 (E_RNA) where: Base-Base interactions energy: -664.424 where: short stacking energy: -250.267 Base-Backbone interact. energy: -1.660 local terms energy: -289.147226 where: bonds (distance) C4'-P energy: -58.826 bonds (distance) P-C4' energy: -58.174 flat angles C4'-P-C4' energy: -61.357 flat angles P-C4'-P energy: -40.300 tors. eta vs tors. theta energy: -70.491 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1089.381041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.381041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.981041 (E_RNA) where: Base-Base interactions energy: -637.241 where: short stacking energy: -263.699 Base-Backbone interact. energy: 2.003 local terms energy: -277.742677 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -57.817 flat angles C4'-P-C4' energy: -61.520 flat angles P-C4'-P energy: -38.070 tors. eta vs tors. theta energy: -76.601 Dist. restrs. and SS energy: -176.400 (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: 480 Temperature: 1.050000 Total energy: -1080.490928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.490928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.090928 (E_RNA) where: Base-Base interactions energy: -630.920 where: short stacking energy: -253.378 Base-Backbone interact. energy: -1.562 local terms energy: -271.609259 where: bonds (distance) C4'-P energy: -57.316 bonds (distance) P-C4' energy: -51.151 flat angles C4'-P-C4' energy: -54.707 flat angles P-C4'-P energy: -40.081 tors. eta vs tors. theta energy: -68.354 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1060.028174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.028174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.028174 (E_RNA) where: Base-Base interactions energy: -609.319 where: short stacking energy: -250.135 Base-Backbone interact. energy: -0.189 local terms energy: -270.520532 where: bonds (distance) C4'-P energy: -47.998 bonds (distance) P-C4' energy: -55.012 flat angles C4'-P-C4' energy: -64.563 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -74.002 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -975.049009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.049009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.849009 (E_RNA) where: Base-Base interactions energy: -567.614 where: short stacking energy: -223.805 Base-Backbone interact. energy: 0.836 local terms energy: -230.071164 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -51.124 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -56.262 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -986.809938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.809938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.609938 (E_RNA) where: Base-Base interactions energy: -553.741 where: short stacking energy: -231.385 Base-Backbone interact. energy: 1.326 local terms energy: -256.195270 where: bonds (distance) C4'-P energy: -55.685 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -55.129 flat angles P-C4'-P energy: -39.457 tors. eta vs tors. theta energy: -63.433 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -979.449831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.449831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.649831 (E_RNA) where: Base-Base interactions energy: -568.493 where: short stacking energy: -230.327 Base-Backbone interact. energy: -1.723 local terms energy: -236.434023 where: bonds (distance) C4'-P energy: -47.524 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -53.782 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -63.051 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -944.064707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.064707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.464707 (E_RNA) where: Base-Base interactions energy: -551.269 where: short stacking energy: -207.892 Base-Backbone interact. energy: -2.510 local terms energy: -215.685318 where: bonds (distance) C4'-P energy: -51.299 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -62.880 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -886.154026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.154026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.554026 (E_RNA) where: Base-Base interactions energy: -514.613 where: short stacking energy: -199.809 Base-Backbone interact. energy: -0.091 local terms energy: -196.850300 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -44.063 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -56.482 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1132.956626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.956626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.156626 (E_RNA) where: Base-Base interactions energy: -665.763 where: short stacking energy: -266.613 Base-Backbone interact. energy: -0.278 local terms energy: -294.116272 where: bonds (distance) C4'-P energy: -58.668 bonds (distance) P-C4' energy: -58.696 flat angles C4'-P-C4' energy: -62.265 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -80.914 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1123.669651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.669651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.469651 (E_RNA) where: Base-Base interactions energy: -671.400 where: short stacking energy: -272.172 Base-Backbone interact. energy: 0.004 local terms energy: -274.073276 where: bonds (distance) C4'-P energy: -50.777 bonds (distance) P-C4' energy: -52.545 flat angles C4'-P-C4' energy: -61.987 flat angles P-C4'-P energy: -34.766 tors. eta vs tors. theta energy: -73.998 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1101.601640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.601640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.401640 (E_RNA) where: Base-Base interactions energy: -628.213 where: short stacking energy: -251.185 Base-Backbone interact. energy: -1.714 local terms energy: -293.474652 where: bonds (distance) C4'-P energy: -60.753 bonds (distance) P-C4' energy: -58.070 flat angles C4'-P-C4' energy: -59.111 flat angles P-C4'-P energy: -43.834 tors. eta vs tors. theta energy: -71.707 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1052.548328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.548328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.348328 (E_RNA) where: Base-Base interactions energy: -603.850 where: short stacking energy: -242.300 Base-Backbone interact. energy: 1.306 local terms energy: -271.804337 where: bonds (distance) C4'-P energy: -47.619 bonds (distance) P-C4' energy: -61.384 flat angles C4'-P-C4' energy: -54.495 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -75.210 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1058.252482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.252482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.852482 (E_RNA) where: Base-Base interactions energy: -596.269 where: short stacking energy: -243.703 Base-Backbone interact. energy: -1.048 local terms energy: -284.535364 where: bonds (distance) C4'-P energy: -56.038 bonds (distance) P-C4' energy: -55.217 flat angles C4'-P-C4' energy: -62.101 flat angles P-C4'-P energy: -38.183 tors. eta vs tors. theta energy: -72.998 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1017.053801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.053801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.853801 (E_RNA) where: Base-Base interactions energy: -583.105 where: short stacking energy: -239.872 Base-Backbone interact. energy: 4.583 local terms energy: -260.332476 where: bonds (distance) C4'-P energy: -48.910 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -50.874 flat angles P-C4'-P energy: -41.491 tors. eta vs tors. theta energy: -69.380 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -953.896810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.896810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.496810 (E_RNA) where: Base-Base interactions energy: -550.186 where: short stacking energy: -209.564 Base-Backbone interact. energy: -1.450 local terms energy: -225.861090 where: bonds (distance) C4'-P energy: -45.431 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -49.601 flat angles P-C4'-P energy: -33.418 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: -176.400 (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: 481 Temperature: 1.250000 Total energy: -985.709716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.709716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.109716 (E_RNA) where: Base-Base interactions energy: -568.557 where: short stacking energy: -216.590 Base-Backbone interact. energy: 4.838 local terms energy: -247.390321 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -48.816 flat angles C4'-P-C4' energy: -62.156 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -61.506 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -950.375899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.375899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.575899 (E_RNA) where: Base-Base interactions energy: -544.349 where: short stacking energy: -211.831 Base-Backbone interact. energy: 0.001 local terms energy: -233.227610 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -48.721 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -59.096 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -898.226677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.226677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.026677 (E_RNA) where: Base-Base interactions energy: -492.118 where: short stacking energy: -189.867 Base-Backbone interact. energy: -0.393 local terms energy: -227.515702 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -49.976 flat angles C4'-P-C4' energy: -54.763 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1144.015710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.015710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.815710 (E_RNA) where: Base-Base interactions energy: -668.948 where: short stacking energy: -263.386 Base-Backbone interact. energy: 0.271 local terms energy: -297.138816 where: bonds (distance) C4'-P energy: -58.230 bonds (distance) P-C4' energy: -61.867 flat angles C4'-P-C4' energy: -55.876 flat angles P-C4'-P energy: -41.592 tors. eta vs tors. theta energy: -79.574 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1138.559382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.559382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.159382 (E_RNA) where: Base-Base interactions energy: -673.275 where: short stacking energy: -289.542 Base-Backbone interact. energy: -1.621 local terms energy: -287.263044 where: bonds (distance) C4'-P energy: -50.206 bonds (distance) P-C4' energy: -59.512 flat angles C4'-P-C4' energy: -62.585 flat angles P-C4'-P energy: -41.761 tors. eta vs tors. theta energy: -73.199 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1099.632953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.632953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.432953 (E_RNA) where: Base-Base interactions energy: -639.320 where: short stacking energy: -260.387 Base-Backbone interact. energy: -0.423 local terms energy: -281.689405 where: bonds (distance) C4'-P energy: -47.439 bonds (distance) P-C4' energy: -57.933 flat angles C4'-P-C4' energy: -62.690 flat angles P-C4'-P energy: -43.427 tors. eta vs tors. theta energy: -70.201 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1088.143192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.143192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.743192 (E_RNA) where: Base-Base interactions energy: -640.333 where: short stacking energy: -257.238 Base-Backbone interact. energy: -1.247 local terms energy: -270.162670 where: bonds (distance) C4'-P energy: -49.591 bonds (distance) P-C4' energy: -49.570 flat angles C4'-P-C4' energy: -52.572 flat angles P-C4'-P energy: -41.315 tors. eta vs tors. theta energy: -77.115 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1025.387833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.387833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.987833 (E_RNA) where: Base-Base interactions energy: -589.039 where: short stacking energy: -244.315 Base-Backbone interact. energy: -1.431 local terms energy: -258.517369 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -57.691 flat angles C4'-P-C4' energy: -55.212 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -67.922 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -996.279114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.279114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.079114 (E_RNA) where: Base-Base interactions energy: -574.618 where: short stacking energy: -225.779 Base-Backbone interact. energy: -0.221 local terms energy: -243.239379 where: bonds (distance) C4'-P energy: -51.181 bonds (distance) P-C4' energy: -48.055 flat angles C4'-P-C4' energy: -49.654 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -72.323 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -974.386275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.386275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.586275 (E_RNA) where: Base-Base interactions energy: -541.858 where: short stacking energy: -208.166 Base-Backbone interact. energy: -1.497 local terms energy: -258.231797 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -60.042 flat angles C4'-P-C4' energy: -51.866 flat angles P-C4'-P energy: -42.793 tors. eta vs tors. theta energy: -57.005 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -956.764458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.764458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.364458 (E_RNA) where: Base-Base interactions energy: -532.918 where: short stacking energy: -199.237 Base-Backbone interact. energy: -1.618 local terms energy: -245.828427 where: bonds (distance) C4'-P energy: -50.003 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -55.895 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -60.954 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -926.357732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.357732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.957732 (E_RNA) where: Base-Base interactions energy: -531.202 where: short stacking energy: -203.094 Base-Backbone interact. energy: 0.944 local terms energy: -219.699390 where: bonds (distance) C4'-P energy: -45.921 bonds (distance) P-C4' energy: -54.370 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -54.964 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -933.983387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.983387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.383387 (E_RNA) where: Base-Base interactions energy: -542.955 where: short stacking energy: -219.632 Base-Backbone interact. energy: -0.587 local terms energy: -215.840864 where: bonds (distance) C4'-P energy: -48.626 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -48.641 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -55.690 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1124.986679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.986679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.986679 (E_RNA) where: Base-Base interactions energy: -658.946 where: short stacking energy: -260.932 Base-Backbone interact. energy: -0.855 local terms energy: -285.184942 where: bonds (distance) C4'-P energy: -54.424 bonds (distance) P-C4' energy: -51.425 flat angles C4'-P-C4' energy: -61.589 flat angles P-C4'-P energy: -37.777 tors. eta vs tors. theta energy: -79.970 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1108.193403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.193403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.993403 (E_RNA) where: Base-Base interactions energy: -643.227 where: short stacking energy: -269.068 Base-Backbone interact. energy: -0.094 local terms energy: -286.671867 where: bonds (distance) C4'-P energy: -51.219 bonds (distance) P-C4' energy: -48.292 flat angles C4'-P-C4' energy: -60.719 flat angles P-C4'-P energy: -45.762 tors. eta vs tors. theta energy: -80.681 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1112.697488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.697488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.297488 (E_RNA) where: Base-Base interactions energy: -647.464 where: short stacking energy: -254.305 Base-Backbone interact. energy: -1.058 local terms energy: -287.775768 where: bonds (distance) C4'-P energy: -56.039 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -67.897 flat angles P-C4'-P energy: -39.948 tors. eta vs tors. theta energy: -73.271 Dist. restrs. and SS energy: -176.400 (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: 483 Temperature: 1.050000 Total energy: -1057.894072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.894072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.694072 (E_RNA) where: Base-Base interactions energy: -611.991 where: short stacking energy: -235.976 Base-Backbone interact. energy: -0.843 local terms energy: -266.859765 where: bonds (distance) C4'-P energy: -49.033 bonds (distance) P-C4' energy: -53.671 flat angles C4'-P-C4' energy: -57.166 flat angles P-C4'-P energy: -38.125 tors. eta vs tors. theta energy: -68.864 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1027.055355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.055355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.855355 (E_RNA) where: Base-Base interactions energy: -582.490 where: short stacking energy: -227.918 Base-Backbone interact. energy: 1.042 local terms energy: -267.407070 where: bonds (distance) C4'-P energy: -56.933 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -54.047 flat angles P-C4'-P energy: -41.625 tors. eta vs tors. theta energy: -67.755 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1001.800460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.800460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.600460 (E_RNA) where: Base-Base interactions energy: -583.057 where: short stacking energy: -238.595 Base-Backbone interact. energy: -1.585 local terms energy: -238.957923 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -45.914 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -76.339 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -968.607969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.607969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.807969 (E_RNA) where: Base-Base interactions energy: -536.418 where: short stacking energy: -216.808 Base-Backbone interact. energy: -0.381 local terms energy: -259.009587 where: bonds (distance) C4'-P energy: -47.952 bonds (distance) P-C4' energy: -57.626 flat angles C4'-P-C4' energy: -58.678 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -62.664 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -967.270977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.270977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.670977 (E_RNA) where: Base-Base interactions energy: -538.926 where: short stacking energy: -215.437 Base-Backbone interact. energy: 0.927 local terms energy: -254.672172 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -56.474 flat angles C4'-P-C4' energy: -57.713 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -69.376 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -929.177577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.177577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.777577 (E_RNA) where: Base-Base interactions energy: -534.786 where: short stacking energy: -212.747 Base-Backbone interact. energy: -1.458 local terms energy: -216.533171 where: bonds (distance) C4'-P energy: -49.577 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -52.277 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -897.971885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.971885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.571885 (E_RNA) where: Base-Base interactions energy: -505.353 where: short stacking energy: -189.753 Base-Backbone interact. energy: 1.639 local terms energy: -217.858096 where: bonds (distance) C4'-P energy: -42.852 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -51.263 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1141.452872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.452872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.252872 (E_RNA) where: Base-Base interactions energy: -658.910 where: short stacking energy: -272.939 Base-Backbone interact. energy: -0.995 local terms energy: -303.347743 where: bonds (distance) C4'-P energy: -57.077 bonds (distance) P-C4' energy: -54.548 flat angles C4'-P-C4' energy: -66.177 flat angles P-C4'-P energy: -44.667 tors. eta vs tors. theta energy: -80.880 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1105.972383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.972383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.772383 (E_RNA) where: Base-Base interactions energy: -653.166 where: short stacking energy: -267.195 Base-Backbone interact. energy: -0.144 local terms energy: -274.461623 where: bonds (distance) C4'-P energy: -54.535 bonds (distance) P-C4' energy: -53.231 flat angles C4'-P-C4' energy: -56.319 flat angles P-C4'-P energy: -37.216 tors. eta vs tors. theta energy: -73.161 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1126.066715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.066715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.666715 (E_RNA) where: Base-Base interactions energy: -672.100 where: short stacking energy: -278.759 Base-Backbone interact. energy: -1.056 local terms energy: -276.510653 where: bonds (distance) C4'-P energy: -49.922 bonds (distance) P-C4' energy: -55.123 flat angles C4'-P-C4' energy: -56.133 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -78.342 Dist. restrs. and SS energy: -176.400 (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: 484 Temperature: 1.050000 Total energy: -1064.024628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.024628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.024628 (E_RNA) where: Base-Base interactions energy: -611.616 where: short stacking energy: -250.880 Base-Backbone interact. energy: 0.935 local terms energy: -273.343975 where: bonds (distance) C4'-P energy: -54.180 bonds (distance) P-C4' energy: -51.235 flat angles C4'-P-C4' energy: -53.925 flat angles P-C4'-P energy: -41.161 tors. eta vs tors. theta energy: -72.844 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1035.273776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.273776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.873776 (E_RNA) where: Base-Base interactions energy: -586.227 where: short stacking energy: -242.113 Base-Backbone interact. energy: -1.390 local terms energy: -271.257049 where: bonds (distance) C4'-P energy: -44.181 bonds (distance) P-C4' energy: -50.312 flat angles C4'-P-C4' energy: -50.076 flat angles P-C4'-P energy: -46.524 tors. eta vs tors. theta energy: -80.164 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -993.531353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.531353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.531353 (E_RNA) where: Base-Base interactions energy: -583.648 where: short stacking energy: -226.426 Base-Backbone interact. energy: -0.611 local terms energy: -229.272810 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -53.441 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -54.915 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -994.270487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.270487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.270487 (E_RNA) where: Base-Base interactions energy: -573.726 where: short stacking energy: -226.553 Base-Backbone interact. energy: -1.121 local terms energy: -239.423941 where: bonds (distance) C4'-P energy: -50.965 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -49.057 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -65.095 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -960.756282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.756282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.356282 (E_RNA) where: Base-Base interactions energy: -566.153 where: short stacking energy: -214.510 Base-Backbone interact. energy: 1.744 local terms energy: -219.946806 where: bonds (distance) C4'-P energy: -49.125 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -40.241 flat angles P-C4'-P energy: -38.317 tors. eta vs tors. theta energy: -54.546 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -921.464396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.464396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.064396 (E_RNA) where: Base-Base interactions energy: -512.809 where: short stacking energy: -198.564 Base-Backbone interact. energy: 1.429 local terms energy: -233.685185 where: bonds (distance) C4'-P energy: -51.344 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -49.776 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -54.406 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -903.675985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.675985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.275985 (E_RNA) where: Base-Base interactions energy: -543.140 where: short stacking energy: -210.421 Base-Backbone interact. energy: 1.907 local terms energy: -186.043067 where: bonds (distance) C4'-P energy: -42.575 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -39.085 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1137.721550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.721550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.521550 (E_RNA) where: Base-Base interactions energy: -671.716 where: short stacking energy: -274.688 Base-Backbone interact. energy: -0.134 local terms energy: -287.671747 where: bonds (distance) C4'-P energy: -51.890 bonds (distance) P-C4' energy: -55.907 flat angles C4'-P-C4' energy: -56.846 flat angles P-C4'-P energy: -43.952 tors. eta vs tors. theta energy: -79.076 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1122.914896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.914896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.914896 (E_RNA) where: Base-Base interactions energy: -666.573 where: short stacking energy: -271.744 Base-Backbone interact. energy: 0.574 local terms energy: -276.915216 where: bonds (distance) C4'-P energy: -48.835 bonds (distance) P-C4' energy: -60.221 flat angles C4'-P-C4' energy: -58.589 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -77.233 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1088.239339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.239339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.239339 (E_RNA) where: Base-Base interactions energy: -624.161 where: short stacking energy: -254.491 Base-Backbone interact. energy: 0.122 local terms energy: -284.199893 where: bonds (distance) C4'-P energy: -52.729 bonds (distance) P-C4' energy: -47.611 flat angles C4'-P-C4' energy: -67.766 flat angles P-C4'-P energy: -37.432 tors. eta vs tors. theta energy: -78.662 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1051.866078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.866078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.266078 (E_RNA) where: Base-Base interactions energy: -620.724 where: short stacking energy: -247.721 Base-Backbone interact. energy: 1.014 local terms energy: -257.556201 where: bonds (distance) C4'-P energy: -47.278 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -59.603 flat angles P-C4'-P energy: -40.557 tors. eta vs tors. theta energy: -65.900 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1020.026188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.026188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.826188 (E_RNA) where: Base-Base interactions energy: -589.035 where: short stacking energy: -239.333 Base-Backbone interact. energy: -0.505 local terms energy: -252.286071 where: bonds (distance) C4'-P energy: -51.337 bonds (distance) P-C4' energy: -52.758 flat angles C4'-P-C4' energy: -47.295 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -69.004 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -999.604658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.604658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.404658 (E_RNA) where: Base-Base interactions energy: -576.996 where: short stacking energy: -235.016 Base-Backbone interact. energy: 1.346 local terms energy: -245.754166 where: bonds (distance) C4'-P energy: -42.074 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -59.459 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -64.819 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -962.318835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.318835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.118835 (E_RNA) where: Base-Base interactions energy: -538.078 where: short stacking energy: -214.210 Base-Backbone interact. energy: -1.139 local terms energy: -244.901869 where: bonds (distance) C4'-P energy: -49.045 bonds (distance) P-C4' energy: -57.600 flat angles C4'-P-C4' energy: -57.114 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -56.457 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -937.354141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.354141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.954141 (E_RNA) where: Base-Base interactions energy: -543.304 where: short stacking energy: -213.863 Base-Backbone interact. energy: 1.129 local terms energy: -218.779310 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -40.837 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -63.580 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -919.788508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.788508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.388508 (E_RNA) where: Base-Base interactions energy: -535.436 where: short stacking energy: -210.583 Base-Backbone interact. energy: 0.714 local terms energy: -208.666847 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -52.624 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -53.677 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -893.947765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.947765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.747765 (E_RNA) where: Base-Base interactions energy: -506.398 where: short stacking energy: -194.204 Base-Backbone interact. energy: -2.096 local terms energy: -207.253931 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -35.558 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1136.952587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.952587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.952587 (E_RNA) where: Base-Base interactions energy: -656.248 where: short stacking energy: -267.918 Base-Backbone interact. energy: -0.094 local terms energy: -300.609935 where: bonds (distance) C4'-P energy: -60.209 bonds (distance) P-C4' energy: -58.783 flat angles C4'-P-C4' energy: -61.312 flat angles P-C4'-P energy: -40.882 tors. eta vs tors. theta energy: -79.425 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1115.636596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.636596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.436596 (E_RNA) where: Base-Base interactions energy: -649.465 where: short stacking energy: -255.028 Base-Backbone interact. energy: 1.470 local terms energy: -289.442034 where: bonds (distance) C4'-P energy: -53.478 bonds (distance) P-C4' energy: -56.615 flat angles C4'-P-C4' energy: -62.931 flat angles P-C4'-P energy: -42.673 tors. eta vs tors. theta energy: -73.744 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1089.122578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.122578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.122578 (E_RNA) where: Base-Base interactions energy: -633.934 where: short stacking energy: -256.499 Base-Backbone interact. energy: -0.870 local terms energy: -274.318524 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -54.356 flat angles C4'-P-C4' energy: -59.183 flat angles P-C4'-P energy: -42.967 tors. eta vs tors. theta energy: -75.467 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1027.223981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.223981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.023981 (E_RNA) where: Base-Base interactions energy: -586.616 where: short stacking energy: -231.854 Base-Backbone interact. energy: 1.221 local terms energy: -263.629233 where: bonds (distance) C4'-P energy: -49.394 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -53.704 flat angles P-C4'-P energy: -42.165 tors. eta vs tors. theta energy: -66.497 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1016.717901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.717901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.517901 (E_RNA) where: Base-Base interactions energy: -602.654 where: short stacking energy: -226.068 Base-Backbone interact. energy: 3.448 local terms energy: -239.311845 where: bonds (distance) C4'-P energy: -48.652 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -58.938 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -59.435 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1013.629247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.629247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.429247 (E_RNA) where: Base-Base interactions energy: -581.898 where: short stacking energy: -232.561 Base-Backbone interact. energy: 1.601 local terms energy: -255.131598 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -56.963 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -72.866 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -971.475299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.475299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.075299 (E_RNA) where: Base-Base interactions energy: -561.218 where: short stacking energy: -233.014 Base-Backbone interact. energy: -0.079 local terms energy: -233.778650 where: bonds (distance) C4'-P energy: -46.736 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -48.996 flat angles P-C4'-P energy: -34.260 tors. eta vs tors. theta energy: -63.471 Dist. restrs. and SS energy: -176.400 (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: 486 Temperature: 1.250000 Total energy: -933.575180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.575180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.575180 (E_RNA) where: Base-Base interactions energy: -527.716 where: short stacking energy: -214.770 Base-Backbone interact. energy: 1.032 local terms energy: -235.890726 where: bonds (distance) C4'-P energy: -51.468 bonds (distance) P-C4' energy: -45.733 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -60.604 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -923.001716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.001716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.201716 (E_RNA) where: Base-Base interactions energy: -519.058 where: short stacking energy: -211.395 Base-Backbone interact. energy: -0.218 local terms energy: -230.925609 where: bonds (distance) C4'-P energy: -43.564 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -55.613 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -54.428 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -918.763672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.763672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.563672 (E_RNA) where: Base-Base interactions energy: -531.885 where: short stacking energy: -190.403 Base-Backbone interact. energy: -0.388 local terms energy: -208.289982 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -54.183 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1144.162302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.162302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.962302 (E_RNA) where: Base-Base interactions energy: -654.079 where: short stacking energy: -278.262 Base-Backbone interact. energy: -0.962 local terms energy: -310.922272 where: bonds (distance) C4'-P energy: -58.826 bonds (distance) P-C4' energy: -59.718 flat angles C4'-P-C4' energy: -65.553 flat angles P-C4'-P energy: -47.002 tors. eta vs tors. theta energy: -79.824 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1115.088502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.088502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.888502 (E_RNA) where: Base-Base interactions energy: -652.506 where: short stacking energy: -251.421 Base-Backbone interact. energy: -0.895 local terms energy: -283.486908 where: bonds (distance) C4'-P energy: -51.262 bonds (distance) P-C4' energy: -52.969 flat angles C4'-P-C4' energy: -63.166 flat angles P-C4'-P energy: -39.576 tors. eta vs tors. theta energy: -76.514 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1082.631781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.631781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.631781 (E_RNA) where: Base-Base interactions energy: -626.573 where: short stacking energy: -256.223 Base-Backbone interact. energy: 0.097 local terms energy: -276.156134 where: bonds (distance) C4'-P energy: -52.122 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -60.080 flat angles P-C4'-P energy: -36.811 tors. eta vs tors. theta energy: -78.237 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1047.029655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.029655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.629655 (E_RNA) where: Base-Base interactions energy: -603.864 where: short stacking energy: -254.228 Base-Backbone interact. energy: -0.837 local terms energy: -265.929130 where: bonds (distance) C4'-P energy: -48.894 bonds (distance) P-C4' energy: -55.996 flat angles C4'-P-C4' energy: -57.864 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -72.347 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1022.753056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.753056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.753056 (E_RNA) where: Base-Base interactions energy: -590.681 where: short stacking energy: -227.794 Base-Backbone interact. energy: -1.152 local terms energy: -250.919952 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -53.068 flat angles P-C4'-P energy: -41.618 tors. eta vs tors. theta energy: -67.428 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1014.386728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.386728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.986728 (E_RNA) where: Base-Base interactions energy: -597.838 where: short stacking energy: -239.830 Base-Backbone interact. energy: -1.441 local terms energy: -238.706909 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -54.233 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -70.189 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -967.418059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.418059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.418059 (E_RNA) where: Base-Base interactions energy: -547.005 where: short stacking energy: -225.295 Base-Backbone interact. energy: -1.073 local terms energy: -248.340195 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -48.128 flat angles C4'-P-C4' energy: -56.087 flat angles P-C4'-P energy: -37.690 tors. eta vs tors. theta energy: -66.497 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -924.861022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.861022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.261022 (E_RNA) where: Base-Base interactions energy: -523.901 where: short stacking energy: -221.137 Base-Backbone interact. energy: 0.628 local terms energy: -226.988590 where: bonds (distance) C4'-P energy: -47.685 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -55.456 Dist. restrs. and SS energy: -174.600 (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: 487 Temperature: 1.300000 Total energy: -917.720133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.720133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.520133 (E_RNA) where: Base-Base interactions energy: -523.809 where: short stacking energy: -196.133 Base-Backbone interact. energy: -1.140 local terms energy: -214.570962 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -56.984 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -55.604 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -906.060311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.060311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.860311 (E_RNA) where: Base-Base interactions energy: -521.781 where: short stacking energy: -187.475 Base-Backbone interact. energy: -1.245 local terms energy: -204.833575 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -56.189 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -43.845 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1137.428372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.428372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.428372 (E_RNA) where: Base-Base interactions energy: -662.078 where: short stacking energy: -276.682 Base-Backbone interact. energy: -0.198 local terms energy: -295.152847 where: bonds (distance) C4'-P energy: -52.511 bonds (distance) P-C4' energy: -56.694 flat angles C4'-P-C4' energy: -57.854 flat angles P-C4'-P energy: -42.875 tors. eta vs tors. theta energy: -85.218 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1098.101731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.101731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.901731 (E_RNA) where: Base-Base interactions energy: -639.866 where: short stacking energy: -267.468 Base-Backbone interact. energy: -0.731 local terms energy: -279.304162 where: bonds (distance) C4'-P energy: -48.525 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -64.434 flat angles P-C4'-P energy: -41.609 tors. eta vs tors. theta energy: -77.191 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1083.311967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.311967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.911967 (E_RNA) where: Base-Base interactions energy: -614.036 where: short stacking energy: -255.099 Base-Backbone interact. energy: 1.985 local terms energy: -294.860615 where: bonds (distance) C4'-P energy: -57.307 bonds (distance) P-C4' energy: -61.226 flat angles C4'-P-C4' energy: -59.554 flat angles P-C4'-P energy: -42.867 tors. eta vs tors. theta energy: -73.907 Dist. restrs. and SS energy: -176.400 (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: 488 Temperature: 1.050000 Total energy: -1052.405594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.405594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.605594 (E_RNA) where: Base-Base interactions energy: -633.666 where: short stacking energy: -245.442 Base-Backbone interact. energy: -0.919 local terms energy: -245.021138 where: bonds (distance) C4'-P energy: -53.558 bonds (distance) P-C4' energy: -46.736 flat angles C4'-P-C4' energy: -50.867 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -65.012 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1058.565005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.565005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.565005 (E_RNA) where: Base-Base interactions energy: -611.265 where: short stacking energy: -249.612 Base-Backbone interact. energy: -0.822 local terms energy: -266.478526 where: bonds (distance) C4'-P energy: -48.271 bonds (distance) P-C4' energy: -56.515 flat angles C4'-P-C4' energy: -60.024 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -73.090 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1010.988494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.988494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.988494 (E_RNA) where: Base-Base interactions energy: -590.684 where: short stacking energy: -246.878 Base-Backbone interact. energy: -0.147 local terms energy: -240.157398 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -54.605 flat angles P-C4'-P energy: -35.871 tors. eta vs tors. theta energy: -70.440 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -962.897176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.897176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.097176 (E_RNA) where: Base-Base interactions energy: -558.047 where: short stacking energy: -215.015 Base-Backbone interact. energy: -1.581 local terms energy: -230.468699 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -57.799 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -60.814 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -912.271227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.271227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.071227 (E_RNA) where: Base-Base interactions energy: -516.966 where: short stacking energy: -197.662 Base-Backbone interact. energy: -1.641 local terms energy: -215.464008 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -52.240 flat angles C4'-P-C4' energy: -57.548 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -965.186777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.186777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.586777 (E_RNA) where: Base-Base interactions energy: -548.655 where: short stacking energy: -200.905 Base-Backbone interact. energy: 4.070 local terms energy: -246.001732 where: bonds (distance) C4'-P energy: -53.869 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -56.874 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -53.507 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -888.975673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.975673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.575673 (E_RNA) where: Base-Base interactions energy: -484.386 where: short stacking energy: -192.257 Base-Backbone interact. energy: -0.570 local terms energy: -227.620275 where: bonds (distance) C4'-P energy: -51.955 bonds (distance) P-C4' energy: -47.280 flat angles C4'-P-C4' energy: -55.893 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1146.375887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.375887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.375887 (E_RNA) where: Base-Base interactions energy: -676.764 where: short stacking energy: -278.636 Base-Backbone interact. energy: -0.078 local terms energy: -289.533623 where: bonds (distance) C4'-P energy: -64.032 bonds (distance) P-C4' energy: -49.728 flat angles C4'-P-C4' energy: -59.505 flat angles P-C4'-P energy: -38.905 tors. eta vs tors. theta energy: -77.363 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1108.410916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.410916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.410916 (E_RNA) where: Base-Base interactions energy: -640.024 where: short stacking energy: -256.962 Base-Backbone interact. energy: -0.443 local terms energy: -287.943945 where: bonds (distance) C4'-P energy: -56.989 bonds (distance) P-C4' energy: -54.909 flat angles C4'-P-C4' energy: -63.697 flat angles P-C4'-P energy: -37.611 tors. eta vs tors. theta energy: -74.739 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1096.545886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.545886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.545886 (E_RNA) where: Base-Base interactions energy: -659.937 where: short stacking energy: -253.811 Base-Backbone interact. energy: -1.207 local terms energy: -255.401981 where: bonds (distance) C4'-P energy: -49.956 bonds (distance) P-C4' energy: -50.973 flat angles C4'-P-C4' energy: -58.811 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -72.169 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1056.187817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.187817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.387817 (E_RNA) where: Base-Base interactions energy: -608.837 where: short stacking energy: -236.050 Base-Backbone interact. energy: -1.129 local terms energy: -273.421444 where: bonds (distance) C4'-P energy: -52.190 bonds (distance) P-C4' energy: -51.228 flat angles C4'-P-C4' energy: -57.010 flat angles P-C4'-P energy: -42.780 tors. eta vs tors. theta energy: -70.214 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1056.038699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.038699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.038699 (E_RNA) where: Base-Base interactions energy: -620.223 where: short stacking energy: -257.831 Base-Backbone interact. energy: -0.280 local terms energy: -255.536527 where: bonds (distance) C4'-P energy: -52.780 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -54.029 flat angles P-C4'-P energy: -38.983 tors. eta vs tors. theta energy: -64.582 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1006.623108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.623108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.223108 (E_RNA) where: Base-Base interactions energy: -582.547 where: short stacking energy: -235.574 Base-Backbone interact. energy: -1.332 local terms energy: -246.344011 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -47.029 flat angles C4'-P-C4' energy: -60.064 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -65.947 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -969.160645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.160645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.560645 (E_RNA) where: Base-Base interactions energy: -549.497 where: short stacking energy: -222.717 Base-Backbone interact. energy: -0.873 local terms energy: -244.191071 where: bonds (distance) C4'-P energy: -36.256 bonds (distance) P-C4' energy: -46.464 flat angles C4'-P-C4' energy: -61.981 flat angles P-C4'-P energy: -37.388 tors. eta vs tors. theta energy: -62.102 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -936.154780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.154780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.954780 (E_RNA) where: Base-Base interactions energy: -533.049 where: short stacking energy: -194.379 Base-Backbone interact. energy: -1.753 local terms energy: -223.152326 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -41.246 flat angles C4'-P-C4' energy: -46.206 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -59.149 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -859.928261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.928261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.928261 (E_RNA) where: Base-Base interactions energy: -487.189 where: short stacking energy: -178.178 Base-Backbone interact. energy: 1.677 local terms energy: -212.415733 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -59.148 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -42.889 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -898.615693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.615693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.415693 (E_RNA) where: Base-Base interactions energy: -513.938 where: short stacking energy: -203.058 Base-Backbone interact. energy: -1.142 local terms energy: -205.336292 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -41.275 flat angles C4'-P-C4' energy: -49.217 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -57.966 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1143.838840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.838840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.638840 (E_RNA) where: Base-Base interactions energy: -672.694 where: short stacking energy: -254.945 Base-Backbone interact. energy: -1.102 local terms energy: -291.842378 where: bonds (distance) C4'-P energy: -60.923 bonds (distance) P-C4' energy: -57.316 flat angles C4'-P-C4' energy: -62.078 flat angles P-C4'-P energy: -35.911 tors. eta vs tors. theta energy: -75.615 Dist. restrs. and SS energy: -178.200 (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: 5 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1126.370053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.370053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.770053 (E_RNA) where: Base-Base interactions energy: -671.989 where: short stacking energy: -272.946 Base-Backbone interact. energy: -0.329 local terms energy: -279.451698 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -51.724 flat angles C4'-P-C4' energy: -67.625 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -79.717 Dist. restrs. and SS energy: -174.600 (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: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1104.529654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.529654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.529654 (E_RNA) where: Base-Base interactions energy: -647.864 where: short stacking energy: -261.504 Base-Backbone interact. energy: -0.825 local terms energy: -275.840755 where: bonds (distance) C4'-P energy: -53.087 bonds (distance) P-C4' energy: -54.643 flat angles C4'-P-C4' energy: -55.827 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -76.431 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1061.069281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.069281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.069281 (E_RNA) where: Base-Base interactions energy: -608.461 where: short stacking energy: -248.554 Base-Backbone interact. energy: -1.145 local terms energy: -271.462516 where: bonds (distance) C4'-P energy: -56.673 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -52.146 flat angles P-C4'-P energy: -43.278 tors. eta vs tors. theta energy: -76.157 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1030.828404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.828404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.228404 (E_RNA) where: Base-Base interactions energy: -599.616 where: short stacking energy: -239.886 Base-Backbone interact. energy: -1.775 local terms energy: -254.838243 where: bonds (distance) C4'-P energy: -52.467 bonds (distance) P-C4' energy: -45.890 flat angles C4'-P-C4' energy: -50.258 flat angles P-C4'-P energy: -40.736 tors. eta vs tors. theta energy: -65.486 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1014.355578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.355578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.155578 (E_RNA) where: Base-Base interactions energy: -579.657 where: short stacking energy: -245.089 Base-Backbone interact. energy: 2.544 local terms energy: -259.042883 where: bonds (distance) C4'-P energy: -45.941 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -59.924 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -70.730 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -960.306437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.306437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.106437 (E_RNA) where: Base-Base interactions energy: -538.291 where: short stacking energy: -209.047 Base-Backbone interact. energy: -2.835 local terms energy: -249.980035 where: bonds (distance) C4'-P energy: -46.459 bonds (distance) P-C4' energy: -47.182 flat angles C4'-P-C4' energy: -48.981 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -69.637 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -938.622746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.622746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.422746 (E_RNA) where: Base-Base interactions energy: -537.767 where: short stacking energy: -202.836 Base-Backbone interact. energy: 1.137 local terms energy: -223.793157 where: bonds (distance) C4'-P energy: -43.966 bonds (distance) P-C4' energy: -46.099 flat angles C4'-P-C4' energy: -54.575 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -913.707996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.707996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.507996 (E_RNA) where: Base-Base interactions energy: -504.456 where: short stacking energy: -196.636 Base-Backbone interact. energy: -0.386 local terms energy: -230.665392 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -54.694 flat angles C4'-P-C4' energy: -46.339 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -55.673 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -871.424169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.424169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.624169 (E_RNA) where: Base-Base interactions energy: -505.751 where: short stacking energy: -190.319 Base-Backbone interact. energy: 0.902 local terms energy: -193.774964 where: bonds (distance) C4'-P energy: -48.019 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -43.782 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1141.737400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.737400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.337400 (E_RNA) where: Base-Base interactions energy: -673.850 where: short stacking energy: -262.426 Base-Backbone interact. energy: -0.759 local terms energy: -290.727735 where: bonds (distance) C4'-P energy: -52.637 bonds (distance) P-C4' energy: -61.247 flat angles C4'-P-C4' energy: -57.445 flat angles P-C4'-P energy: -44.156 tors. eta vs tors. theta energy: -75.243 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1123.608858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.608858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.408858 (E_RNA) where: Base-Base interactions energy: -659.839 where: short stacking energy: -264.898 Base-Backbone interact. energy: -1.205 local terms energy: -284.364601 where: bonds (distance) C4'-P energy: -50.329 bonds (distance) P-C4' energy: -58.497 flat angles C4'-P-C4' energy: -53.450 flat angles P-C4'-P energy: -46.314 tors. eta vs tors. theta energy: -75.773 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1112.330065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.330065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.130065 (E_RNA) where: Base-Base interactions energy: -638.918 where: short stacking energy: -267.009 Base-Backbone interact. energy: -0.352 local terms energy: -294.860707 where: bonds (distance) C4'-P energy: -60.038 bonds (distance) P-C4' energy: -53.961 flat angles C4'-P-C4' energy: -60.767 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -82.421 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -1056.770577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.770577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.570577 (E_RNA) where: Base-Base interactions energy: -606.605 where: short stacking energy: -250.969 Base-Backbone interact. energy: -0.235 local terms energy: -271.730623 where: bonds (distance) C4'-P energy: -55.145 bonds (distance) P-C4' energy: -49.326 flat angles C4'-P-C4' energy: -58.975 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -76.549 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1042.519668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.519668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.319668 (E_RNA) where: Base-Base interactions energy: -603.409 where: short stacking energy: -244.613 Base-Backbone interact. energy: -0.630 local terms energy: -260.280301 where: bonds (distance) C4'-P energy: -50.011 bonds (distance) P-C4' energy: -49.276 flat angles C4'-P-C4' energy: -55.883 flat angles P-C4'-P energy: -41.824 tors. eta vs tors. theta energy: -63.286 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -1032.071652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.071652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.671652 (E_RNA) where: Base-Base interactions energy: -595.047 where: short stacking energy: -217.975 Base-Backbone interact. energy: -0.283 local terms energy: -260.340985 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -49.185 flat angles C4'-P-C4' energy: -61.781 flat angles P-C4'-P energy: -47.273 tors. eta vs tors. theta energy: -62.852 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -957.990605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.990605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.790605 (E_RNA) where: Base-Base interactions energy: -549.611 where: short stacking energy: -220.018 Base-Backbone interact. energy: 1.379 local terms energy: -231.559125 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -53.383 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -38.027 tors. eta vs tors. theta energy: -53.629 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -944.264809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.264809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.864809 (E_RNA) where: Base-Base interactions energy: -534.153 where: short stacking energy: -207.442 Base-Backbone interact. energy: -1.777 local terms energy: -231.935075 where: bonds (distance) C4'-P energy: -48.801 bonds (distance) P-C4' energy: -37.126 flat angles C4'-P-C4' energy: -55.370 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -60.184 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -925.225620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.225620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.425620 (E_RNA) where: Base-Base interactions energy: -527.188 where: short stacking energy: -191.266 Base-Backbone interact. energy: -0.799 local terms energy: -224.438090 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -50.855 flat angles C4'-P-C4' energy: -62.658 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -55.286 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -869.621335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.621335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.221335 (E_RNA) where: Base-Base interactions energy: -491.281 where: short stacking energy: -192.692 Base-Backbone interact. energy: 1.834 local terms energy: -203.774257 where: bonds (distance) C4'-P energy: -40.693 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1149.061853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.061853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.061853 (E_RNA) where: Base-Base interactions energy: -687.882 where: short stacking energy: -281.305 Base-Backbone interact. energy: -0.175 local terms energy: -281.004817 where: bonds (distance) C4'-P energy: -46.696 bonds (distance) P-C4' energy: -58.103 flat angles C4'-P-C4' energy: -59.592 flat angles P-C4'-P energy: -37.646 tors. eta vs tors. theta energy: -78.968 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1112.259062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.259062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.859062 (E_RNA) where: Base-Base interactions energy: -650.414 where: short stacking energy: -256.290 Base-Backbone interact. energy: 0.716 local terms energy: -286.161823 where: bonds (distance) C4'-P energy: -53.719 bonds (distance) P-C4' energy: -54.852 flat angles C4'-P-C4' energy: -64.258 flat angles P-C4'-P energy: -42.487 tors. eta vs tors. theta energy: -70.846 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1103.918046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.918046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.518046 (E_RNA) where: Base-Base interactions energy: -638.095 where: short stacking energy: -274.508 Base-Backbone interact. energy: -2.223 local terms energy: -287.200407 where: bonds (distance) C4'-P energy: -52.419 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -61.019 flat angles P-C4'-P energy: -38.903 tors. eta vs tors. theta energy: -84.915 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -1052.365307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.365307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.965307 (E_RNA) where: Base-Base interactions energy: -588.836 where: short stacking energy: -241.256 Base-Backbone interact. energy: -0.821 local terms energy: -286.308630 where: bonds (distance) C4'-P energy: -60.959 bonds (distance) P-C4' energy: -54.510 flat angles C4'-P-C4' energy: -51.466 flat angles P-C4'-P energy: -44.488 tors. eta vs tors. theta energy: -74.885 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1060.635730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.635730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.035730 (E_RNA) where: Base-Base interactions energy: -619.461 where: short stacking energy: -250.883 Base-Backbone interact. energy: -0.691 local terms energy: -265.883769 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -60.331 flat angles P-C4'-P energy: -37.003 tors. eta vs tors. theta energy: -77.158 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1009.200718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.200718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.000718 (E_RNA) where: Base-Base interactions energy: -580.709 where: short stacking energy: -232.849 Base-Backbone interact. energy: -0.005 local terms energy: -250.286564 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -49.938 flat angles C4'-P-C4' energy: -51.076 flat angles P-C4'-P energy: -40.611 tors. eta vs tors. theta energy: -71.971 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -983.323047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.323047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.323047 (E_RNA) where: Base-Base interactions energy: -559.781 where: short stacking energy: -223.177 Base-Backbone interact. energy: -0.184 local terms energy: -243.358289 where: bonds (distance) C4'-P energy: -49.791 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -36.511 tors. eta vs tors. theta energy: -63.161 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -927.465410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.465410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.465410 (E_RNA) where: Base-Base interactions energy: -524.500 where: short stacking energy: -194.539 Base-Backbone interact. energy: -2.003 local terms energy: -229.962183 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -51.612 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -61.760 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -936.525559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.525559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.925559 (E_RNA) where: Base-Base interactions energy: -527.752 where: short stacking energy: -202.984 Base-Backbone interact. energy: -0.027 local terms energy: -234.145841 where: bonds (distance) C4'-P energy: -55.008 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -51.330 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -59.055 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -868.904313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.904313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.304313 (E_RNA) where: Base-Base interactions energy: -484.768 where: short stacking energy: -184.463 Base-Backbone interact. energy: -1.035 local terms energy: -208.501312 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -43.585 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1149.939498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.939498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.739498 (E_RNA) where: Base-Base interactions energy: -664.992 where: short stacking energy: -276.324 Base-Backbone interact. energy: 0.347 local terms energy: -307.094519 where: bonds (distance) C4'-P energy: -58.417 bonds (distance) P-C4' energy: -63.171 flat angles C4'-P-C4' energy: -54.645 flat angles P-C4'-P energy: -47.371 tors. eta vs tors. theta energy: -83.490 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1114.698525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.698525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.698525 (E_RNA) where: Base-Base interactions energy: -658.650 where: short stacking energy: -269.964 Base-Backbone interact. energy: -0.650 local terms energy: -275.398918 where: bonds (distance) C4'-P energy: -49.812 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -57.388 flat angles P-C4'-P energy: -38.233 tors. eta vs tors. theta energy: -81.633 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1097.979200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.979200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.379200 (E_RNA) where: Base-Base interactions energy: -640.095 where: short stacking energy: -280.788 Base-Backbone interact. energy: -0.498 local terms energy: -282.786277 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -57.105 flat angles C4'-P-C4' energy: -59.000 flat angles P-C4'-P energy: -38.655 tors. eta vs tors. theta energy: -82.987 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -1055.444274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.444274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.244274 (E_RNA) where: Base-Base interactions energy: -620.207 where: short stacking energy: -253.687 Base-Backbone interact. energy: 1.445 local terms energy: -258.482701 where: bonds (distance) C4'-P energy: -52.220 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -64.148 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -69.022 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1044.845735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.845735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.245735 (E_RNA) where: Base-Base interactions energy: -617.783 where: short stacking energy: -229.669 Base-Backbone interact. energy: -1.065 local terms energy: -251.397909 where: bonds (distance) C4'-P energy: -47.291 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -53.027 flat angles P-C4'-P energy: -37.020 tors. eta vs tors. theta energy: -71.688 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1034.075216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.075216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.475216 (E_RNA) where: Base-Base interactions energy: -597.667 where: short stacking energy: -236.776 Base-Backbone interact. energy: 1.129 local terms energy: -262.936936 where: bonds (distance) C4'-P energy: -46.063 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -58.382 flat angles P-C4'-P energy: -38.646 tors. eta vs tors. theta energy: -67.793 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -949.229248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.229248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.029248 (E_RNA) where: Base-Base interactions energy: -550.813 where: short stacking energy: -218.517 Base-Backbone interact. energy: 0.745 local terms energy: -220.961603 where: bonds (distance) C4'-P energy: -43.634 bonds (distance) P-C4' energy: -36.375 flat angles C4'-P-C4' energy: -51.492 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -61.934 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -933.860255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.860255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.660255 (E_RNA) where: Base-Base interactions energy: -533.931 where: short stacking energy: -191.995 Base-Backbone interact. energy: -0.594 local terms energy: -221.134886 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -52.408 flat angles C4'-P-C4' energy: -38.796 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -55.105 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -899.198833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.198833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.998833 (E_RNA) where: Base-Base interactions energy: -508.700 where: short stacking energy: -190.972 Base-Backbone interact. energy: 0.218 local terms energy: -212.516954 where: bonds (distance) C4'-P energy: -49.007 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -54.751 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -897.939936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.939936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.339936 (E_RNA) where: Base-Base interactions energy: -506.004 where: short stacking energy: -198.278 Base-Backbone interact. energy: -1.065 local terms energy: -225.270968 where: bonds (distance) C4'-P energy: -46.774 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -53.997 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1143.196424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.196424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.196424 (E_RNA) where: Base-Base interactions energy: -665.007 where: short stacking energy: -276.877 Base-Backbone interact. energy: -0.551 local terms energy: -297.638049 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -58.382 flat angles C4'-P-C4' energy: -65.649 flat angles P-C4'-P energy: -40.443 tors. eta vs tors. theta energy: -86.217 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1107.255065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.255065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.055065 (E_RNA) where: Base-Base interactions energy: -653.927 where: short stacking energy: -268.636 Base-Backbone interact. energy: -0.771 local terms energy: -274.357171 where: bonds (distance) C4'-P energy: -49.611 bonds (distance) P-C4' energy: -52.595 flat angles C4'-P-C4' energy: -61.378 flat angles P-C4'-P energy: -36.737 tors. eta vs tors. theta energy: -74.037 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1070.367631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.367631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.967631 (E_RNA) where: Base-Base interactions energy: -618.601 where: short stacking energy: -254.874 Base-Backbone interact. energy: -0.388 local terms energy: -274.978430 where: bonds (distance) C4'-P energy: -47.248 bonds (distance) P-C4' energy: -56.167 flat angles C4'-P-C4' energy: -51.957 flat angles P-C4'-P energy: -45.900 tors. eta vs tors. theta energy: -73.706 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -1046.659319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.659319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.859319 (E_RNA) where: Base-Base interactions energy: -610.232 where: short stacking energy: -271.126 Base-Backbone interact. energy: -0.868 local terms energy: -262.758773 where: bonds (distance) C4'-P energy: -52.430 bonds (distance) P-C4' energy: -47.085 flat angles C4'-P-C4' energy: -57.247 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -72.291 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1026.033518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.033518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.033518 (E_RNA) where: Base-Base interactions energy: -573.830 where: short stacking energy: -231.830 Base-Backbone interact. energy: -0.373 local terms energy: -271.830578 where: bonds (distance) C4'-P energy: -51.663 bonds (distance) P-C4' energy: -60.586 flat angles C4'-P-C4' energy: -56.408 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -71.616 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -991.183768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.183768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.783768 (E_RNA) where: Base-Base interactions energy: -551.858 where: short stacking energy: -219.606 Base-Backbone interact. energy: -1.650 local terms energy: -261.276419 where: bonds (distance) C4'-P energy: -47.527 bonds (distance) P-C4' energy: -54.637 flat angles C4'-P-C4' energy: -52.551 flat angles P-C4'-P energy: -37.109 tors. eta vs tors. theta energy: -69.453 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -964.703824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.703824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.303824 (E_RNA) where: Base-Base interactions energy: -521.564 where: short stacking energy: -223.475 Base-Backbone interact. energy: 0.446 local terms energy: -267.185840 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -58.945 flat angles C4'-P-C4' energy: -53.664 flat angles P-C4'-P energy: -40.698 tors. eta vs tors. theta energy: -67.792 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -951.854282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.854282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.254282 (E_RNA) where: Base-Base interactions energy: -535.529 where: short stacking energy: -215.470 Base-Backbone interact. energy: -0.150 local terms energy: -241.575152 where: bonds (distance) C4'-P energy: -44.347 bonds (distance) P-C4' energy: -46.179 flat angles C4'-P-C4' energy: -51.545 flat angles P-C4'-P energy: -40.387 tors. eta vs tors. theta energy: -59.118 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -912.817557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.817557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.017557 (E_RNA) where: Base-Base interactions energy: -528.567 where: short stacking energy: -208.253 Base-Backbone interact. energy: -0.668 local terms energy: -219.782005 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -46.871 flat angles C4'-P-C4' energy: -51.261 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -891.708570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.708570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.308570 (E_RNA) where: Base-Base interactions energy: -514.716 where: short stacking energy: -197.085 Base-Backbone interact. energy: 2.777 local terms energy: -203.369149 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1163.161927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.161927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.961927 (E_RNA) where: Base-Base interactions energy: -668.980 where: short stacking energy: -268.369 Base-Backbone interact. energy: 0.170 local terms energy: -316.151214 where: bonds (distance) C4'-P energy: -60.159 bonds (distance) P-C4' energy: -58.277 flat angles C4'-P-C4' energy: -68.020 flat angles P-C4'-P energy: -48.200 tors. eta vs tors. theta energy: -81.496 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1148.859724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.859724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.859724 (E_RNA) where: Base-Base interactions energy: -683.447 where: short stacking energy: -280.624 Base-Backbone interact. energy: -3.794 local terms energy: -281.618286 where: bonds (distance) C4'-P energy: -62.227 bonds (distance) P-C4' energy: -47.410 flat angles C4'-P-C4' energy: -54.684 flat angles P-C4'-P energy: -38.143 tors. eta vs tors. theta energy: -79.153 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1114.238623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.238623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.838623 (E_RNA) where: Base-Base interactions energy: -662.097 where: short stacking energy: -270.366 Base-Backbone interact. energy: -0.017 local terms energy: -275.724897 where: bonds (distance) C4'-P energy: -49.774 bonds (distance) P-C4' energy: -49.391 flat angles C4'-P-C4' energy: -55.102 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -83.365 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -1067.429058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.429058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.629058 (E_RNA) where: Base-Base interactions energy: -620.486 where: short stacking energy: -255.566 Base-Backbone interact. energy: -0.409 local terms energy: -273.734408 where: bonds (distance) C4'-P energy: -62.497 bonds (distance) P-C4' energy: -50.631 flat angles C4'-P-C4' energy: -55.454 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -67.482 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1021.968711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.968711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.768711 (E_RNA) where: Base-Base interactions energy: -580.538 where: short stacking energy: -240.095 Base-Backbone interact. energy: -0.168 local terms energy: -263.063125 where: bonds (distance) C4'-P energy: -54.498 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -52.058 flat angles P-C4'-P energy: -41.035 tors. eta vs tors. theta energy: -65.064 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1013.929481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.929481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.929481 (E_RNA) where: Base-Base interactions energy: -575.827 where: short stacking energy: -229.727 Base-Backbone interact. energy: -0.508 local terms energy: -257.594499 where: bonds (distance) C4'-P energy: -52.265 bonds (distance) P-C4' energy: -51.798 flat angles C4'-P-C4' energy: -56.804 flat angles P-C4'-P energy: -43.429 tors. eta vs tors. theta energy: -53.298 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -951.540936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.540936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.340936 (E_RNA) where: Base-Base interactions energy: -530.013 where: short stacking energy: -204.608 Base-Backbone interact. energy: -0.709 local terms energy: -242.618855 where: bonds (distance) C4'-P energy: -42.522 bonds (distance) P-C4' energy: -51.299 flat angles C4'-P-C4' energy: -57.078 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -57.218 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -951.116296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.116296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.316296 (E_RNA) where: Base-Base interactions energy: -550.369 where: short stacking energy: -224.696 Base-Backbone interact. energy: 2.195 local terms energy: -230.142503 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -53.804 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -57.351 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -901.150549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.150549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.150549 (E_RNA) where: Base-Base interactions energy: -495.676 where: short stacking energy: -199.803 Base-Backbone interact. energy: 1.116 local terms energy: -226.591027 where: bonds (distance) C4'-P energy: -52.646 bonds (distance) P-C4' energy: -48.647 flat angles C4'-P-C4' energy: -46.431 flat angles P-C4'-P energy: -35.918 tors. eta vs tors. theta energy: -42.949 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -892.449339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.449339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.649339 (E_RNA) where: Base-Base interactions energy: -507.593 where: short stacking energy: -167.919 Base-Backbone interact. energy: 2.674 local terms energy: -214.729663 where: bonds (distance) C4'-P energy: -53.982 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -48.467 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1148.192561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.192561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.192561 (E_RNA) where: Base-Base interactions energy: -693.886 where: short stacking energy: -266.298 Base-Backbone interact. energy: -2.251 local terms energy: -272.055000 where: bonds (distance) C4'-P energy: -49.010 bonds (distance) P-C4' energy: -54.721 flat angles C4'-P-C4' energy: -58.032 flat angles P-C4'-P energy: -36.026 tors. eta vs tors. theta energy: -74.265 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1121.507199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.507199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.907199 (E_RNA) where: Base-Base interactions energy: -651.342 where: short stacking energy: -269.167 Base-Backbone interact. energy: -0.045 local terms energy: -295.520212 where: bonds (distance) C4'-P energy: -56.162 bonds (distance) P-C4' energy: -52.658 flat angles C4'-P-C4' energy: -65.490 flat angles P-C4'-P energy: -43.305 tors. eta vs tors. theta energy: -77.905 Dist. restrs. and SS energy: -174.600 (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: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1107.450429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.450429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.250429 (E_RNA) where: Base-Base interactions energy: -641.634 where: short stacking energy: -271.863 Base-Backbone interact. energy: 0.994 local terms energy: -288.610109 where: bonds (distance) C4'-P energy: -59.043 bonds (distance) P-C4' energy: -46.811 flat angles C4'-P-C4' energy: -64.412 flat angles P-C4'-P energy: -41.059 tors. eta vs tors. theta energy: -77.286 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -1035.375367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.375367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.375367 (E_RNA) where: Base-Base interactions energy: -606.687 where: short stacking energy: -253.857 Base-Backbone interact. energy: -0.599 local terms energy: -248.089259 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -57.020 flat angles P-C4'-P energy: -38.627 tors. eta vs tors. theta energy: -66.959 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -1004.040528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.040528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.040528 (E_RNA) where: Base-Base interactions energy: -570.284 where: short stacking energy: -220.367 Base-Backbone interact. energy: -0.883 local terms energy: -252.873293 where: bonds (distance) C4'-P energy: -53.922 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -56.821 flat angles P-C4'-P energy: -40.229 tors. eta vs tors. theta energy: -55.146 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -1028.726728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.726728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.326728 (E_RNA) where: Base-Base interactions energy: -581.499 where: short stacking energy: -236.222 Base-Backbone interact. energy: -0.144 local terms energy: -270.683992 where: bonds (distance) C4'-P energy: -48.259 bonds (distance) P-C4' energy: -53.958 flat angles C4'-P-C4' energy: -54.081 flat angles P-C4'-P energy: -36.012 tors. eta vs tors. theta energy: -78.374 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -951.150356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.150356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.150356 (E_RNA) where: Base-Base interactions energy: -533.883 where: short stacking energy: -216.478 Base-Backbone interact. energy: -0.772 local terms energy: -236.494665 where: bonds (distance) C4'-P energy: -44.972 bonds (distance) P-C4' energy: -46.631 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -39.303 tors. eta vs tors. theta energy: -63.417 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -966.700184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.700184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.300184 (E_RNA) where: Base-Base interactions energy: -555.594 where: short stacking energy: -216.468 Base-Backbone interact. energy: -0.307 local terms energy: -234.399743 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -61.434 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -932.306404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.306404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.506404 (E_RNA) where: Base-Base interactions energy: -518.634 where: short stacking energy: -188.878 Base-Backbone interact. energy: -1.900 local terms energy: -238.972044 where: bonds (distance) C4'-P energy: -46.493 bonds (distance) P-C4' energy: -49.168 flat angles C4'-P-C4' energy: -51.690 flat angles P-C4'-P energy: -36.694 tors. eta vs tors. theta energy: -54.928 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -901.373002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.373002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.573002 (E_RNA) where: Base-Base interactions energy: -522.151 where: short stacking energy: -207.267 Base-Backbone interact. energy: 0.513 local terms energy: -206.935689 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -51.763 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -43.745 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1166.079154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.079154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.879154 (E_RNA) where: Base-Base interactions energy: -699.761 where: short stacking energy: -274.387 Base-Backbone interact. energy: -0.740 local terms energy: -287.378647 where: bonds (distance) C4'-P energy: -59.956 bonds (distance) P-C4' energy: -50.091 flat angles C4'-P-C4' energy: -63.441 flat angles P-C4'-P energy: -37.634 tors. eta vs tors. theta energy: -76.257 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1137.944019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.944019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.544019 (E_RNA) where: Base-Base interactions energy: -664.215 where: short stacking energy: -272.484 Base-Backbone interact. energy: -1.228 local terms energy: -296.100559 where: bonds (distance) C4'-P energy: -62.459 bonds (distance) P-C4' energy: -55.788 flat angles C4'-P-C4' energy: -56.158 flat angles P-C4'-P energy: -46.229 tors. eta vs tors. theta energy: -75.466 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1095.311802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.311802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.911802 (E_RNA) where: Base-Base interactions energy: -638.670 where: short stacking energy: -276.934 Base-Backbone interact. energy: 0.103 local terms energy: -280.344944 where: bonds (distance) C4'-P energy: -49.949 bonds (distance) P-C4' energy: -53.870 flat angles C4'-P-C4' energy: -54.856 flat angles P-C4'-P energy: -39.182 tors. eta vs tors. theta energy: -82.488 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -1055.530524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.530524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.130524 (E_RNA) where: Base-Base interactions energy: -600.726 where: short stacking energy: -267.418 Base-Backbone interact. energy: -0.147 local terms energy: -278.257982 where: bonds (distance) C4'-P energy: -61.729 bonds (distance) P-C4' energy: -53.353 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -36.814 tors. eta vs tors. theta energy: -76.993 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -1012.703332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.703332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.503332 (E_RNA) where: Base-Base interactions energy: -556.082 where: short stacking energy: -225.351 Base-Backbone interact. energy: -0.865 local terms energy: -277.556589 where: bonds (distance) C4'-P energy: -53.160 bonds (distance) P-C4' energy: -59.516 flat angles C4'-P-C4' energy: -60.337 flat angles P-C4'-P energy: -42.582 tors. eta vs tors. theta energy: -61.963 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1002.792648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.792648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.192648 (E_RNA) where: Base-Base interactions energy: -594.270 where: short stacking energy: -226.833 Base-Backbone interact. energy: 0.455 local terms energy: -234.378492 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -46.564 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -68.182 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -931.047412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.047412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.847412 (E_RNA) where: Base-Base interactions energy: -540.513 where: short stacking energy: -204.909 Base-Backbone interact. energy: -0.624 local terms energy: -211.710115 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -61.642 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -936.551553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.551553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.151553 (E_RNA) where: Base-Base interactions energy: -543.237 where: short stacking energy: -201.202 Base-Backbone interact. energy: -1.197 local terms energy: -215.717802 where: bonds (distance) C4'-P energy: -47.385 bonds (distance) P-C4' energy: -44.823 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -52.993 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -931.281587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.281587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.481587 (E_RNA) where: Base-Base interactions energy: -544.272 where: short stacking energy: -214.846 Base-Backbone interact. energy: 1.562 local terms energy: -215.771965 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -47.894 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -56.097 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -891.551060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.551060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.151060 (E_RNA) where: Base-Base interactions energy: -502.937 where: short stacking energy: -191.413 Base-Backbone interact. energy: 1.120 local terms energy: -213.334968 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -54.686 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -52.852 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1161.550897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.550897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.350897 (E_RNA) where: Base-Base interactions energy: -704.955 where: short stacking energy: -273.649 Base-Backbone interact. energy: 0.728 local terms energy: -279.123879 where: bonds (distance) C4'-P energy: -50.729 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -66.218 flat angles P-C4'-P energy: -42.349 tors. eta vs tors. theta energy: -74.165 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1128.888864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.888864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.488864 (E_RNA) where: Base-Base interactions energy: -675.937 where: short stacking energy: -271.565 Base-Backbone interact. energy: -1.530 local terms energy: -275.022055 where: bonds (distance) C4'-P energy: -52.862 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -62.838 flat angles P-C4'-P energy: -42.421 tors. eta vs tors. theta energy: -73.526 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -1085.340425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.340425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.340425 (E_RNA) where: Base-Base interactions energy: -634.387 where: short stacking energy: -246.101 Base-Backbone interact. energy: 0.305 local terms energy: -271.258921 where: bonds (distance) C4'-P energy: -58.219 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -40.428 tors. eta vs tors. theta energy: -80.652 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -1043.703634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.703634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.303634 (E_RNA) where: Base-Base interactions energy: -591.627 where: short stacking energy: -249.101 Base-Backbone interact. energy: 0.708 local terms energy: -276.385442 where: bonds (distance) C4'-P energy: -50.280 bonds (distance) P-C4' energy: -57.252 flat angles C4'-P-C4' energy: -53.496 flat angles P-C4'-P energy: -38.500 tors. eta vs tors. theta energy: -76.858 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -1026.277250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.277250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.877250 (E_RNA) where: Base-Base interactions energy: -580.132 where: short stacking energy: -225.009 Base-Backbone interact. energy: 0.518 local terms energy: -270.264041 where: bonds (distance) C4'-P energy: -46.079 bonds (distance) P-C4' energy: -56.188 flat angles C4'-P-C4' energy: -61.316 flat angles P-C4'-P energy: -39.098 tors. eta vs tors. theta energy: -67.582 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -1012.284574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.284574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.884574 (E_RNA) where: Base-Base interactions energy: -597.350 where: short stacking energy: -243.692 Base-Backbone interact. energy: 0.317 local terms energy: -238.851556 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -59.390 flat angles P-C4'-P energy: -35.405 tors. eta vs tors. theta energy: -68.911 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -963.815292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.815292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.615292 (E_RNA) where: Base-Base interactions energy: -551.959 where: short stacking energy: -217.233 Base-Backbone interact. energy: -1.794 local terms energy: -231.861826 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -55.345 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -60.695 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -911.001653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.001653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.801653 (E_RNA) where: Base-Base interactions energy: -512.656 where: short stacking energy: -206.622 Base-Backbone interact. energy: 1.260 local terms energy: -221.405411 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -46.941 flat angles P-C4'-P energy: -38.027 tors. eta vs tors. theta energy: -57.808 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -887.428472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.428472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.628472 (E_RNA) where: Base-Base interactions energy: -499.346 where: short stacking energy: -188.959 Base-Backbone interact. energy: -1.098 local terms energy: -214.184731 where: bonds (distance) C4'-P energy: -50.441 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -48.662 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -44.571 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -908.978382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.978382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.178382 (E_RNA) where: Base-Base interactions energy: -529.372 where: short stacking energy: -202.609 Base-Backbone interact. energy: 3.183 local terms energy: -209.988696 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -52.111 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -54.543 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1155.714665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.714665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.514665 (E_RNA) where: Base-Base interactions energy: -694.786 where: short stacking energy: -279.517 Base-Backbone interact. energy: 0.421 local terms energy: -283.148863 where: bonds (distance) C4'-P energy: -55.188 bonds (distance) P-C4' energy: -49.644 flat angles C4'-P-C4' energy: -58.498 flat angles P-C4'-P energy: -38.825 tors. eta vs tors. theta energy: -80.994 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -1125.697310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.697310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.697310 (E_RNA) where: Base-Base interactions energy: -653.747 where: short stacking energy: -269.102 Base-Backbone interact. energy: -1.004 local terms energy: -290.946113 where: bonds (distance) C4'-P energy: -50.184 bonds (distance) P-C4' energy: -58.537 flat angles C4'-P-C4' energy: -53.000 flat angles P-C4'-P energy: -45.876 tors. eta vs tors. theta energy: -83.349 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -1114.315801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.315801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.115801 (E_RNA) where: Base-Base interactions energy: -660.710 where: short stacking energy: -266.090 Base-Backbone interact. energy: -0.194 local terms energy: -275.211097 where: bonds (distance) C4'-P energy: -49.912 bonds (distance) P-C4' energy: -45.159 flat angles C4'-P-C4' energy: -57.436 flat angles P-C4'-P energy: -40.717 tors. eta vs tors. theta energy: -81.987 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -1045.895537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.895537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.295537 (E_RNA) where: Base-Base interactions energy: -609.017 where: short stacking energy: -258.323 Base-Backbone interact. energy: 0.014 local terms energy: -262.293055 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -52.335 flat angles C4'-P-C4' energy: -55.947 flat angles P-C4'-P energy: -35.208 tors. eta vs tors. theta energy: -76.102 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -1048.765124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.765124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.965124 (E_RNA) where: Base-Base interactions energy: -621.387 where: short stacking energy: -241.088 Base-Backbone interact. energy: -1.367 local terms energy: -253.211343 where: bonds (distance) C4'-P energy: -52.029 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -51.090 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -69.505 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -999.825548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.825548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.425548 (E_RNA) where: Base-Base interactions energy: -554.990 where: short stacking energy: -229.776 Base-Backbone interact. energy: -0.601 local terms energy: -267.834882 where: bonds (distance) C4'-P energy: -48.991 bonds (distance) P-C4' energy: -54.020 flat angles C4'-P-C4' energy: -55.357 flat angles P-C4'-P energy: -42.258 tors. eta vs tors. theta energy: -67.210 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -946.527638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.527638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.127638 (E_RNA) where: Base-Base interactions energy: -545.272 where: short stacking energy: -190.426 Base-Backbone interact. energy: -1.547 local terms energy: -223.308788 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -51.471 flat angles C4'-P-C4' energy: -49.550 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -899.409883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.409883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.409883 (E_RNA) where: Base-Base interactions energy: -483.371 where: short stacking energy: -181.262 Base-Backbone interact. energy: -0.455 local terms energy: -235.583473 where: bonds (distance) C4'-P energy: -48.259 bonds (distance) P-C4' energy: -51.491 flat angles C4'-P-C4' energy: -55.836 flat angles P-C4'-P energy: -36.501 tors. eta vs tors. theta energy: -43.496 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -909.153163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.153163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.953163 (E_RNA) where: Base-Base interactions energy: -519.013 where: short stacking energy: -209.629 Base-Backbone interact. energy: 0.598 local terms energy: -212.537988 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -47.889 flat angles C4'-P-C4' energy: -50.708 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -57.207 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -891.123367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.123367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.723367 (E_RNA) where: Base-Base interactions energy: -499.256 where: short stacking energy: -204.265 Base-Backbone interact. energy: 0.462 local terms energy: -215.929491 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -54.287 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -1161.095327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.095327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.895327 (E_RNA) where: Base-Base interactions energy: -684.170 where: short stacking energy: -271.069 Base-Backbone interact. energy: -0.805 local terms energy: -297.920527 where: bonds (distance) C4'-P energy: -55.355 bonds (distance) P-C4' energy: -60.025 flat angles C4'-P-C4' energy: -60.318 flat angles P-C4'-P energy: -43.992 tors. eta vs tors. theta energy: -78.231 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -1119.784605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.784605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.584605 (E_RNA) where: Base-Base interactions energy: -668.782 where: short stacking energy: -274.620 Base-Backbone interact. energy: 2.722 local terms energy: -275.525071 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -57.306 flat angles C4'-P-C4' energy: -58.072 flat angles P-C4'-P energy: -44.493 tors. eta vs tors. theta energy: -71.175 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -1094.874339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.874339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.474339 (E_RNA) where: Base-Base interactions energy: -638.704 where: short stacking energy: -262.797 Base-Backbone interact. energy: -0.182 local terms energy: -279.587521 where: bonds (distance) C4'-P energy: -55.308 bonds (distance) P-C4' energy: -45.599 flat angles C4'-P-C4' energy: -54.310 flat angles P-C4'-P energy: -47.916 tors. eta vs tors. theta energy: -76.454 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -1043.003605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.003605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.803605 (E_RNA) where: Base-Base interactions energy: -589.853 where: short stacking energy: -243.511 Base-Backbone interact. energy: -1.016 local terms energy: -273.934214 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -50.592 flat angles C4'-P-C4' energy: -56.347 flat angles P-C4'-P energy: -43.720 tors. eta vs tors. theta energy: -78.160 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -1034.547708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.547708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.147708 (E_RNA) where: Base-Base interactions energy: -609.847 where: short stacking energy: -233.995 Base-Backbone interact. energy: -1.881 local terms energy: -246.419207 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -57.247 flat angles C4'-P-C4' energy: -50.901 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -69.847 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -1004.946755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.946755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.546755 (E_RNA) where: Base-Base interactions energy: -588.801 where: short stacking energy: -232.855 Base-Backbone interact. energy: 4.588 local terms energy: -244.334241 where: bonds (distance) C4'-P energy: -49.634 bonds (distance) P-C4' energy: -44.083 flat angles C4'-P-C4' energy: -53.097 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -63.606 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -982.075593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.075593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.875593 (E_RNA) where: Base-Base interactions energy: -576.916 where: short stacking energy: -218.619 Base-Backbone interact. energy: -2.137 local terms energy: -224.822296 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -46.828 flat angles C4'-P-C4' energy: -51.230 flat angles P-C4'-P energy: -35.986 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -903.627362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.627362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.427362 (E_RNA) where: Base-Base interactions energy: -515.469 where: short stacking energy: -206.469 Base-Backbone interact. energy: 0.206 local terms energy: -210.164940 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -50.732 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -56.445 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -913.180584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.180584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.780584 (E_RNA) where: Base-Base interactions energy: -506.731 where: short stacking energy: -196.863 Base-Backbone interact. energy: 0.051 local terms energy: -230.101245 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -39.192 tors. eta vs tors. theta energy: -60.881 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -922.966384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.966384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.166384 (E_RNA) where: Base-Base interactions energy: -519.991 where: short stacking energy: -204.068 Base-Backbone interact. energy: 0.684 local terms energy: -230.859121 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -55.517 flat angles C4'-P-C4' energy: -49.085 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -56.007 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -1165.735456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.735456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.535456 (E_RNA) where: Base-Base interactions energy: -676.584 where: short stacking energy: -270.281 Base-Backbone interact. energy: -1.200 local terms energy: -309.751489 where: bonds (distance) C4'-P energy: -60.408 bonds (distance) P-C4' energy: -54.298 flat angles C4'-P-C4' energy: -64.684 flat angles P-C4'-P energy: -48.180 tors. eta vs tors. theta energy: -82.182 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -1118.873355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.873355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.873355 (E_RNA) where: Base-Base interactions energy: -665.326 where: short stacking energy: -265.962 Base-Backbone interact. energy: 0.269 local terms energy: -273.817006 where: bonds (distance) C4'-P energy: -44.805 bonds (distance) P-C4' energy: -55.632 flat angles C4'-P-C4' energy: -61.357 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -76.039 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -1101.708767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.708767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.308767 (E_RNA) where: Base-Base interactions energy: -647.827 where: short stacking energy: -272.263 Base-Backbone interact. energy: 0.596 local terms energy: -278.077616 where: bonds (distance) C4'-P energy: -50.004 bonds (distance) P-C4' energy: -57.779 flat angles C4'-P-C4' energy: -53.672 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -81.527 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -1037.753477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.753477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.153477 (E_RNA) where: Base-Base interactions energy: -595.909 where: short stacking energy: -235.004 Base-Backbone interact. energy: -1.430 local terms energy: -265.814497 where: bonds (distance) C4'-P energy: -50.403 bonds (distance) P-C4' energy: -57.309 flat angles C4'-P-C4' energy: -52.166 flat angles P-C4'-P energy: -38.232 tors. eta vs tors. theta energy: -67.704 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -1001.648035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.648035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.448035 (E_RNA) where: Base-Base interactions energy: -594.474 where: short stacking energy: -226.546 Base-Backbone interact. energy: 0.236 local terms energy: -238.210824 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -55.245 flat angles C4'-P-C4' energy: -49.940 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -57.684 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -1008.326762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.326762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.126762 (E_RNA) where: Base-Base interactions energy: -577.636 where: short stacking energy: -222.198 Base-Backbone interact. energy: -0.895 local terms energy: -251.595047 where: bonds (distance) C4'-P energy: -51.623 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -54.225 flat angles P-C4'-P energy: -42.667 tors. eta vs tors. theta energy: -62.783 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -967.643036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.643036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.643036 (E_RNA) where: Base-Base interactions energy: -570.858 where: short stacking energy: -208.791 Base-Backbone interact. energy: -2.886 local terms energy: -222.898437 where: bonds (distance) C4'-P energy: -48.749 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -49.068 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -55.295 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -925.035530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.035530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.635530 (E_RNA) where: Base-Base interactions energy: -514.787 where: short stacking energy: -208.594 Base-Backbone interact. energy: 0.627 local terms energy: -243.474929 where: bonds (distance) C4'-P energy: -54.348 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -56.523 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -59.047 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -898.307120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.307120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.907120 (E_RNA) where: Base-Base interactions energy: -508.023 where: short stacking energy: -189.666 Base-Backbone interact. energy: 1.135 local terms energy: -215.019255 where: bonds (distance) C4'-P energy: -51.788 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -49.766 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -885.662421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.662421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.862421 (E_RNA) where: Base-Base interactions energy: -491.260 where: short stacking energy: -194.203 Base-Backbone interact. energy: 2.326 local terms energy: -223.928309 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -51.604 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -53.752 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 7 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 42770931 moves confirmed later: 48350061 all moves confirmed: 91120992 percent of confirmed moves: 11.390124 current total energy: -1124.710417 recalc. total energy: -1124.710417 replica 9 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 42978756 moves confirmed later: 48655104 all moves confirmed: 91633860 percent of confirmed moves: 11.454232 current total energy: -1014.746231 recalc. total energy: -1014.746231 replica 5 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 41003978 moves confirmed later: 45708983 all moves confirmed: 86712961 percent of confirmed moves: 10.839120 current total energy: -1052.943011 recalc. total energy: -1052.943011 replica 2 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 40970617 moves confirmed later: 45559900 all moves confirmed: 86530517 percent of confirmed moves: 10.816315 current total energy: -963.666088 recalc. total energy: -963.666088 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 42579160 moves confirmed later: 48111801 all moves confirmed: 90690961 percent of confirmed moves: 11.336370 current total energy: -923.226503 recalc. total energy: -923.226503 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 45512677 moves confirmed later: 51921173 all moves confirmed: 97433850 percent of confirmed moves: 12.179231 current total energy: -924.832584 recalc. total energy: -924.832584 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 39717120 moves confirmed later: 44003477 all moves confirmed: 83720597 percent of confirmed moves: 10.465075 current total energy: -860.924406 recalc. total energy: -860.924406 replica 3 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 46270810 moves confirmed later: 52869882 all moves confirmed: 99140692 percent of confirmed moves: 12.392587 current total energy: -860.187273 recalc. total energy: -860.187273 replica 10 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 42362767 moves confirmed later: 47848394 all moves confirmed: 90211161 percent of confirmed moves: 11.276395 current total energy: -793.727657 recalc. total energy: -793.727657 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 44235726 moves confirmed later: 50381181 all moves confirmed: 94616907 percent of confirmed moves: 11.827113 current total energy: -716.806411 recalc. total energy: -716.806411 out arg RESULTS//1/vhl_nu8-cd341b89_01 Time of doing 8000000 iterations: 9732.320 seconds